CID 64786

7668-28-2

Structural Information

Molecular Formula
C7H6N2O2S
SMILES
C1=CC=C2C(=C1)C(=NS2(=O)=O)N
InChI
InChI=1S/C7H6N2O2S/c8-7-5-3-1-2-4-6(5)12(10,11)9-7/h1-4H,(H2,8,9)
InChIKey
QNOQSOJREDRYBC-UHFFFAOYSA-N
Compound name
1,1-dioxo-1,2-benzothiazol-3-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

111
Patents

182.015 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 183.02228 131.2
[M+Na]+ 205.00422 143.7
[M-H]- 181.00772 135.4
[M+NH4]+ 200.04882 155.2
[M+K]+ 220.97816 140.2
[M+H-H2O]+ 165.01226 126.5
[M+HCOO]- 227.01320 151.9
[M+CH3COO]- 241.02885 146.3
[M+Na-2H]- 202.98967 137.6
[M]+ 182.01445 133.9
[M]- 182.01555 133.9
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