CID 89112

6-benzothiazolesulfonic acid, 2-amino-

Structural Information

Molecular Formula
C7H6N2O3S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)O)SC(=N2)N
InChI
InChI=1S/C7H6N2O3S2/c8-7-9-5-2-1-4(14(10,11)12)3-6(5)13-7/h1-3H,(H2,8,9)(H,10,11,12)
InChIKey
CKAGMVXJHAZUBL-UHFFFAOYSA-N
Compound name
2-amino-1,3-benzothiazole-6-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

89
Patents

229.98198 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 230.98926 144.1
[M+Na]+ 252.97120 156.2
[M-H]- 228.97470 146.7
[M+NH4]+ 248.01580 163.5
[M+K]+ 268.94514 151.0
[M+H-H2O]+ 212.97924 139.6
[M+HCOO]- 274.98018 157.6
[M+CH3COO]- 288.99583 182.8
[M+Na-2H]- 250.95665 148.7
[M]+ 229.98143 147.7
[M]- 229.98253 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

literature stripe

Patent stripe

patents stripe