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

26
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 144.1
[M+Na]+ 249.96999 158.3
[M+NH4]+ 245.01459 153.3
[M+K]+ 265.94393 151.6
[M-H]- 225.97349 145.6
[M+Na-2H]- 247.95544 149.4
[M]+ 226.98022 147.3
[M]- 226.98132 147.3
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