CID 23125282

Chembl507292

Structural Information

Molecular Formula

C₁₀H₆ClNO₃S₂

SMILES

C1C(=O)N(C(=S)S1)C2=CC(=C(C=C2)Cl)C(=O)O

InChI

InChI=1S/C10H6ClNO3S2/c11-7-2-1-5(3-6(7)9(14)15)12-8(13)4-17-10(12)16/h1-3H,4H2,(H,14,15)

InChIKey

SCTUFXQMYXLRHS-UHFFFAOYSA-N

Compound name

2-chloro-5-(4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 286.94775 Da
Monoisotopic Mass: 2.6
XlogP (predicted)

Profile

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]+	287.95503	157.5
[M+Na]+	309.93697	167.9
[M-H]-	285.94047	162.5
[M+NH4]+	304.98157	174.9
[M+K]+	325.91091	161.5
[M+H-H2O]+	269.94501	153.4
[M+HCOO]-	331.94595	163.3
[M+CH3COO]-	345.96160	192.1
[M+Na-2H]-	307.92242	154.1
[M]+	286.94720	160.2
[M]-	286.94830	160.2

Literature stripe

literature stripe

Patent stripe

patents stripe