CID 10012271

1,2-benzisothiazol-3(2h)-one, 2-amino-

Structural Information

Molecular Formula
C7H6N2OS
SMILES
C1=CC=C2C(=C1)C(=O)N(S2)N
InChI
InChI=1S/C7H6N2OS/c8-9-7(10)5-3-1-2-4-6(5)11-9/h1-4H,8H2
InChIKey
UFJMCTFFRPUYRG-UHFFFAOYSA-N
Compound name
2-amino-1,2-benzothiazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

16
Patents

166.02008 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 167.02736 127.8
[M+Na]+ 189.00930 140.4
[M-H]- 165.01280 132.3
[M+NH4]+ 184.05390 150.8
[M+K]+ 204.98324 136.7
[M+H-H2O]+ 149.01734 122.6
[M+HCOO]- 211.01828 149.6
[M+CH3COO]- 225.03393 143.2
[M+Na-2H]- 186.99475 133.6
[M]+ 166.01953 130.9
[M]- 166.02063 130.9
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