CID 369804

Nsc641997

Structural Information

Molecular Formula
C8H7NO2S
SMILES
C1C(=O)NC2=CC=CC=C2S1=O
InChI
InChI=1S/C8H7NO2S/c10-8-5-12(11)7-4-2-1-3-6(7)9-8/h1-4H,5H2,(H,9,10)
InChIKey
ZMXXJTYWZJLIKV-UHFFFAOYSA-N
Compound name
1-oxo-4H-1lambda4,4-benzothiazin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

27
Patents

181.01974 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.02702 132.0
[M+Na]+ 204.00896 141.4
[M-H]- 180.01246 134.2
[M+NH4]+ 199.05356 151.8
[M+K]+ 219.98290 137.3
[M+H-H2O]+ 164.01700 126.5
[M+HCOO]- 226.01794 146.9
[M+CH3COO]- 240.03359 145.0
[M+Na-2H]- 201.99441 137.3
[M]+ 181.01919 130.8
[M]- 181.02029 130.8
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

No patent data available for this compound.