PubChemLite - 624724-53-4 (C22H18ClN3O2S2)

Structural Information

Molecular Formula

SMILES

CCN1C(=O)/C(=C/C2=CN(N=C2C3=CC(=C(C=C3)OC)Cl)C4=CC=CC=C4)/SC1=S

InChI

InChI=1S/C22H18ClN3O2S2/c1-3-25-21(27)19(30-22(25)29)12-15-13-26(16-7-5-4-6-8-16)24-20(15)14-9-10-18(28-2)17(23)11-14/h4-13H,3H2,1-2H3/b19-12-

InChIKey

ODYQEFXSDRUCSV-UNOMPAQXSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-ethyl-2-sulfanylidene-1,3-thiazolidin-4-one

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	456.06018	208.4
[M+Na]+	478.04212	220.7
[M-H]-	454.04562	219.0
[M+NH4]+	473.08672	219.5
[M+K]+	494.01606	211.4
[M+H-H2O]+	438.05016	201.2
[M+HCOO]-	500.05110	214.5
[M+CH3COO]-	514.06675	217.9
[M+Na-2H]-	476.02757	199.8
[M]+	455.05235	214.6
[M]-	455.05345	214.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.06018

208.4

[M+Na]+

478.04212

220.7

[M-H]-

454.04562

219.0

[M+NH4]+

473.08672

219.5

[M+K]+

494.01606

211.4

[M+H-H2O]+

438.05016

201.2

[M+HCOO]-

500.05110

214.5

[M+CH3COO]-

514.06675

217.9

[M+Na-2H]-

476.02757

199.8

[M]+

455.05235

214.6

[M]-

455.05345

214.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

624724-53-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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