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

literature stripe

Patent stripe

patents stripe