CID 14397824

145708-16-3

Structural Information

Molecular Formula
C7H5NO3S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)SC=N2
InChI
InChI=1S/C7H5NO3S2/c9-13(10,11)5-1-2-6-7(3-5)12-4-8-6/h1-4H,(H,9,10,11)
InChIKey
UGDMYHVETQRVGB-UHFFFAOYSA-N
Compound name
1,3-benzothiazole-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

457
Patents

214.97108 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.978356 141.1
[M+Na]+ 237.960298 153.5
[M-H]- 213.963804 144.3
[M+NH4]+ 233.004903 161.7
[M+K]+ 253.934238 149.1
[M+H-H2O]+ 197.968340 136.9
[M+HCOO]- 259.969281 154.6
[M+CH3COO]- 273.984931 177.3
[M+Na-2H]- 235.945746 146.4
[M]+ 214.97053142 146.2
[M]- 214.97162858 146.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe