CID 2757762

165682-82-6

Structural Information

Molecular Formula

C₁₀H₇ClN₂O₂S

SMILES

C1=CC(=CC=C1NC2=NC(=CS2)C(=O)O)Cl

InChI

InChI=1S/C10H7ClN2O2S/c11-6-1-3-7(4-2-6)12-10-13-8(5-16-10)9(14)15/h1-5H,(H,12,13)(H,14,15)

InChIKey

CKPFGKWKFOXQJJ-UHFFFAOYSA-N

Compound name

2-(4-chloroanilino)-1,3-thiazole-4-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 21
Patents: 253.99167 Da
Monoisotopic Mass: 3.3
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]+	254.99895	151.1
[M+Na]+	276.98089	160.9
[M-H]-	252.98439	156.3
[M+NH4]+	272.02549	169.2
[M+K]+	292.95483	155.5
[M+H-H2O]+	236.98893	145.3
[M+HCOO]-	298.98987	165.8
[M+CH3COO]-	313.00552	188.8
[M+Na-2H]-	274.96634	152.9
[M]+	253.99112	154.2
[M]-	253.99222	154.2

Literature stripe

literature stripe

Patent stripe

patents stripe