CID 102972187

50789-17-8

Structural Information

Molecular Formula
C8H4ClNO2S
SMILES
C1=CC2=C(C(=C1)Cl)SN=C2C(=O)O
InChI
InChI=1S/C8H4ClNO2S/c9-5-3-1-2-4-6(8(11)12)10-13-7(4)5/h1-3H,(H,11,12)
InChIKey
KQIPHZZPFDETRB-UHFFFAOYSA-N
Compound name
7-chloro-1,2-benzothiazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

212.96513 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.97241 139.3
[M+Na]+ 235.95435 153.4
[M+NH4]+ 230.99895 148.6
[M+K]+ 251.92829 146.7
[M-H]- 211.95785 140.7
[M+Na-2H]- 233.93980 145.1
[M]+ 212.96458 142.5
[M]- 212.96568 142.5
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

No patent data available for this compound.