Spectral Similarity Search

Spectral Similarity Search based on
74,435,185 Structures from PUBCHEM using
CSEARCH - Technology

Summary of your Requests

Request submitted via:
Requested by:	test@test123.abc.info
Requested on:	2021:05:19 at 19:11
This page will be kept for 30 days here
Name of Project:	Test1
Comment:	Dereplication-engine
Name of Compound:	Propionic_acid,ethylester 400MHz

Overview	Request: 1	Request: 2
Input	Original data	Modified data
Job started	19:07	19:08
Job finished	19:08	19:10

Number of lines	5	5
Multiplicity given	Yes	No
Solvent detected	No	No
Solvent eliminated	No	No
Deviation modified	No	No

Signals from	3	3
Signals to	7	7

Molweight from	85.00	85.00
Molweight to	120.00	120.00

Element must be present	O	O
Element must be absent	N,P,S,F,Cl,Br,I,other	N,P,S,F,Cl,Br,I,other
Element may be present/absent

Proposals found (max. 10,000)	1562	2000
Proposals analyzed	29	24
Coincident lines	5	5
Best deviation (ppm)	0.87	0.87
CPU-Usage (seconds)	33.19	43.00

Recall request	Details PDF Preview ZIP-File Download ZIP-File	Details PDF Preview ZIP-File Download ZIP-File

Total number of spectra searched: 148,870,370 in 76 seconds

Summary of the "Best Proposals" from all your requests shown above

0.87 - 0.87ppm	6x found	FKRCODPIKNYEAC

0.87 - 0.87ppm	2x found	BYLOWVUCDFUYIQ

0.87 - 0.87ppm	2x found	UPRLWNPAOPKPCE

0.87 - 0.87ppm	2x found	IRGLFRDZYNBBCO

0.87 - 0.87ppm	2x found	SQKCNILPACLIRC

0.87 - 0.87ppm	2x found	GOKITYWXYBHPKU

0.87 - 0.87ppm	2x found	LVCAAHDUTLIBML

0.87 - 0.87ppm	2x found	MUQMZQYQIIZBIT

0.87 - 0.87ppm	2x found	NWIUUTFORIXPJC

2.02 - 2.02ppm	2x found	SFAMKDPMPDEXGH

2.45 - 2.45ppm	1x found	MJRMRENRBUDEGM

2.62 - 2.62ppm	1x found	OMRDZQXXMYCHBU

2.98 - 2.98ppm	1x found	ZARMDFHSJSIZKQ

3.16 - 3.16ppm	1x found	FOXQTCHXXJKLNK

3.49 - 3.49ppm	1x found	IPKMDCPNAOYUEB

4.01 - 4.01ppm	3x found	YNPVNLWKVZZBTM

4.17 - 4.17ppm	1x found	UFTRVHTYHBMWOF

4.36 - 4.36ppm	1x found	DVEFUHVVWJONKR

4.64 - 4.64ppm	3x found	IWTBVKIGCDZRPL

4.64 - 4.64ppm	1x found	FCACGIMTGMLTKJ

4.98 - 4.98ppm	3x found	CYVMBANVYOZFIG

5.25 - 5.25ppm	1x found	YMRCZGBILKTSCL

5.25 - 5.25ppm	1x found	OYGDMLWOJBKWLN

5.25 - 5.25ppm	4x found	OCWLYWIFNDCWRZ

5.38 - 5.38ppm	1x found	ODZSNSOKRZBPDY

6.77 - 6.88ppm	4x found	MDQZVJSUBKPTHG

8.49 - 8.49ppm	1x found	YHXLBJJLZTWBAZ

In case you want to verify your structure proposal and/or your ¹³C assignment
then use the CSEARCH-Robot-Referee

Page written by Wolfgang Robien using CSEARCH-Technology
Contact: Wolfgang.Robien(-at-)univie.ac.at
Page written on 2021:05:19 at 19:11

Have a nice day !