CID 104612

3-amino-2,1-benzothiazole-5-sulfonic acid

Structural Information

Molecular Formula
C7H6N2O3S2
SMILES
C1=CC2=NSC(=C2C=C1S(=O)(=O)O)N
InChI
InChI=1S/C7H6N2O3S2/c8-7-5-3-4(14(10,11)12)1-2-6(5)9-13-7/h1-3H,8H2,(H,10,11,12)
InChIKey
AOVDONCOLZOGQB-UHFFFAOYSA-N
Compound name
3-amino-2,1-benzothiazole-5-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

23
Patents

229.98198 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.989256 144.1
[M+Na]+ 252.971198 156.2
[M-H]- 228.974704 146.7
[M+NH4]+ 248.015803 163.5
[M+K]+ 268.945138 151.0
[M+H-H2O]+ 212.979240 139.6
[M+HCOO]- 274.980181 157.6
[M+CH3COO]- 288.995831 182.8
[M+Na-2H]- 250.956646 148.7
[M]+ 229.98143142 147.7
[M]- 229.98252858 147.7
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