PubChemLite - (5z)-3-allyl-5-{[3-(3-chloro-4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one (C23H18ClN3O2S2)

Structural Information

Molecular Formula

SMILES

COC1=C(C=C(C=C1)C2=NN(C=C2/C=C\3/C(=O)N(C(=S)S3)CC=C)C4=CC=CC=C4)Cl

InChI

InChI=1S/C23H18ClN3O2S2/c1-3-11-26-22(28)20(31-23(26)30)13-16-14-27(17-7-5-4-6-8-17)25-21(16)15-9-10-19(29-2)18(24)12-15/h3-10,12-14H,1,11H2,2H3/b20-13-

InChIKey

WQUOTTBSPRMISQ-MOSHPQCFSA-N

Compound name

(5Z)-5-[[3-(3-chloro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-3-prop-2-enyl-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]+	468.06018	212.6
[M+Na]+	490.04212	224.6
[M-H]-	466.04562	222.9
[M+NH4]+	485.08672	223.1
[M+K]+	506.01606	214.6
[M+H-H2O]+	450.05016	205.2
[M+HCOO]-	512.05110	218.4
[M+CH3COO]-	526.06675	221.6
[M+Na-2H]-	488.02757	203.5
[M]+	467.05235	218.4
[M]-	467.05345	218.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.06018

212.6

[M+Na]+

490.04212

224.6

[M-H]-

466.04562

222.9

[M+NH4]+

485.08672

223.1

[M+K]+

506.01606

214.6

[M+H-H2O]+

450.05016

205.2

[M+HCOO]-

512.05110

218.4

[M+CH3COO]-

526.06675

221.6

[M+Na-2H]-

488.02757

203.5

[M]+

467.05235

218.4

[M]-

467.05345

218.4

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

(5z)-3-allyl-5-{[3-(3-chloro-4-methoxyphenyl)-1-phenyl-1h-pyrazol-4-yl]methylene}-2-thioxo-1,3-thiazolidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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