CID 83892998

5-chloro-2-methyl-1,3-benzothiazole-7-carboxylic acid

Structural Information

Molecular Formula
C9H6ClNO2S
SMILES
CC1=NC2=CC(=CC(=C2S1)C(=O)O)Cl
InChI
InChI=1S/C9H6ClNO2S/c1-4-11-7-3-5(10)2-6(9(12)13)8(7)14-4/h2-3H,1H3,(H,12,13)
InChIKey
ZUFILRQLTWWQNQ-UHFFFAOYSA-N
Compound name
5-chloro-2-methyl-1,3-benzothiazole-7-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

226.98077 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.988046 142.3
[M+Na]+ 249.969988 155.4
[M-H]- 225.973494 146.0
[M+NH4]+ 245.014593 163.6
[M+K]+ 265.943928 150.3
[M+H-H2O]+ 209.978030 138.3
[M+HCOO]- 271.978971 156.1
[M+CH3COO]- 285.994621 156.6
[M+Na-2H]- 247.955436 145.0
[M]+ 226.98022142 149.0
[M]- 226.98131858 149.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe