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

28
Patents

226.98077 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.98805 142.3
[M+Na]+ 249.96999 155.4
[M-H]- 225.97349 146.0
[M+NH4]+ 245.01459 163.6
[M+K]+ 265.94393 150.3
[M+H-H2O]+ 209.97803 138.3
[M+HCOO]- 271.97897 156.1
[M+CH3COO]- 285.99462 156.6
[M+Na-2H]- 247.95544 145.0
[M]+ 226.98022 149.0
[M]- 226.98132 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