CID 19662

Benazolin

Structural Information

Molecular Formula

C₉H₆ClNO₃S

SMILES

C1=CC2=C(C(=C1)Cl)N(C(=O)S2)CC(=O)O

InChI

InChI=1S/C9H6ClNO3S/c10-5-2-1-3-6-8(5)11(4-7(12)13)9(14)15-6/h1-3H,4H2,(H,12,13)

InChIKey

HYJSGOXICXYZGS-UHFFFAOYSA-N

Compound name

2-(4-chloro-2-oxo-1,3-benzothiazol-3-yl)acetic acid

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 19725
Patents: 242.9757 Da
Monoisotopic Mass: 2.1
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]+	243.982976	145.1
[M+Na]+	265.964918	158.2
[M-H]-	241.968424	148.8
[M+NH4]+	261.009523	165.6
[M+K]+	281.938858	153.0
[M+H-H2O]+	225.972960	141.0
[M+HCOO]-	287.973901	159.3
[M+CH3COO]-	301.989551	184.9
[M+Na-2H]-	263.950366	147.9
[M]+	242.97515142	152.5
[M]-	242.97624858	152.5

Literature stripe

literature stripe

Patent stripe

patents stripe