CID 677042

255874-78-3

Structural Information

Molecular Formula

C₁₂H₉ClN₂O₃S

SMILES

C1=CC(=CC=C1C(=O)NC2=NC(=CS2)CC(=O)O)Cl

InChI

InChI=1S/C12H9ClN2O3S/c13-8-3-1-7(2-4-8)11(18)15-12-14-9(6-19-12)5-10(16)17/h1-4,6H,5H2,(H,16,17)(H,14,15,18)

InChIKey

DDKSZHVERDDFMO-UHFFFAOYSA-N

Compound name

2-[2-[(4-chlorobenzoyl)amino]-1,3-thiazol-4-yl]acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 14
Patents: 296.00223 Da
Monoisotopic Mass: 2.2
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]+	297.00951	162.7
[M+Na]+	318.99145	171.3
[M-H]-	294.99495	167.7
[M+NH4]+	314.03605	178.8
[M+K]+	334.96539	166.0
[M+H-H2O]+	278.99949	156.6
[M+HCOO]-	341.00043	176.1
[M+CH3COO]-	355.01608	196.3
[M+Na-2H]-	316.97690	162.6
[M]+	296.00168	166.6
[M]-	296.00278	166.6

Literature stripe

literature stripe

Patent stripe

patents stripe