PubChemLite - Schembl29554730 (C23H17NO4S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=C(C=C1)N2C(=O)/C(=C/C3=CC=C(O3)C4=CC(=CC=C4)C(=O)O)/SC2=S)C

InChI

InChI=1S/C23H17NO4S2/c1-13-6-8-18(14(2)10-13)24-21(25)20(30-23(24)29)12-17-7-9-19(28-17)15-4-3-5-16(11-15)22(26)27/h3-12H,1-2H3,(H,26,27)/b20-12-

InChIKey

CITQHGFIPKNIHN-NDENLUEZSA-N

Compound name

3-[5-[(Z)-[3-(2,4-dimethylphenyl)-4-oxo-2-sulfanylidene-1,3-thiazolidin-5-ylidene]methyl]furan-2-yl]benzoic acid

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]+	436.06718	203.6
[M+Na]+	458.04912	213.9
[M-H]-	434.05262	216.0
[M+NH4]+	453.09372	214.9
[M+K]+	474.02306	207.2
[M+H-H2O]+	418.05716	198.3
[M+HCOO]-	480.05810	213.8
[M+CH3COO]-	494.07375	213.6
[M+Na-2H]-	456.03457	195.8
[M]+	435.05935	207.8
[M]-	435.06045	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.06718

203.6

[M+Na]+

458.04912

213.9

[M-H]-

434.05262

216.0

[M+NH4]+

453.09372

214.9

[M+K]+

474.02306

207.2

[M+H-H2O]+

418.05716

198.3

[M+HCOO]-

480.05810

213.8

[M+CH3COO]-

494.07375

213.6

[M+Na-2H]-

456.03457

195.8

[M]+

435.05935

207.8

[M]-

435.06045

207.8

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

Schembl29554730

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe