CID 26596874

3507-53-7

Structural Information

Molecular Formula
C8H4ClNO2S
SMILES
C1=CC2=C(C=C1Cl)N=C(S2)C(=O)O
InChI
InChI=1S/C8H4ClNO2S/c9-4-1-2-6-5(3-4)10-7(13-6)8(11)12/h1-3H,(H,11,12)
InChIKey
TZCPBIKLIIUHTD-UHFFFAOYSA-N
Compound name
5-chloro-1,3-benzothiazole-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

50
Patents

212.96513 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.972406 138.0
[M+Na]+ 235.954348 150.7
[M-H]- 211.957854 141.5
[M+NH4]+ 230.998953 159.6
[M+K]+ 251.928288 145.8
[M+H-H2O]+ 195.962390 134.0
[M+HCOO]- 257.963331 152.2
[M+CH3COO]- 271.978981 152.4
[M+Na-2H]- 233.939796 141.9
[M]+ 212.96458142 144.0
[M]- 212.96567858 144.0
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