PubChemLite - Chembl177375 (C18H14N2O5S3)

Structural Information

Molecular Formula

SMILES

C1=CSC(=C1)/C=C\2/C(=O)N(C(=S)S2)CCC(=O)NC3=CC(=C(C=C3)O)C(=O)O

InChI

InChI=1S/C18H14N2O5S3/c21-13-4-3-10(8-12(13)17(24)25)19-15(22)5-6-20-16(23)14(28-18(20)26)9-11-2-1-7-27-11/h1-4,7-9,21H,5-6H2,(H,19,22)(H,24,25)/b14-9-

InChIKey

LBLMAQXNQCNDRL-ZROIWOOFSA-N

Compound name

2-hydroxy-5-[3-[(5Z)-4-oxo-2-sulfanylidene-5-(thiophen-2-ylmethylidene)-1,3-thiazolidin-3-yl]propanoylamino]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]+	435.01378	199.1
[M+Na]+	456.99572	205.7
[M-H]-	432.99922	204.2
[M+NH4]+	452.04032	209.8
[M+K]+	472.96966	197.3
[M+H-H2O]+	417.00376	194.3
[M+HCOO]-	479.00470	202.8
[M+CH3COO]-	493.02035	219.1
[M+Na-2H]-	454.98117	193.2
[M]+	434.00595	199.9
[M]-	434.00705	199.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

435.01378

199.1

[M+Na]+

456.99572

205.7

[M-H]-

432.99922

204.2

[M+NH4]+

452.04032

209.8

[M+K]+

472.96966

197.3

[M+H-H2O]+

417.00376

194.3

[M+HCOO]-

479.00470

202.8

[M+CH3COO]-

493.02035

219.1

[M+Na-2H]-

454.98117

193.2

[M]+

434.00595

199.9

[M]-

434.00705

199.9

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

Chembl177375

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe