CID 89042

21784-53-2

Structural Information

Molecular Formula
C8H7NO3S
SMILES
C1C2=CC=CC=C2C(=O)NS1(=O)=O
InChI
InChI=1S/C8H7NO3S/c10-8-7-4-2-1-3-6(7)5-13(11,12)9-8/h1-4H,5H2,(H,9,10)
InChIKey
UYXCSOAMZMOWRY-UHFFFAOYSA-N
Compound name
2,2-dioxo-1H-2lambda6,3-benzothiazin-4-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

197.01466 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.02194 134.9
[M+Na]+ 220.00388 145.2
[M-H]- 196.00738 137.3
[M+NH4]+ 215.04848 155.9
[M+K]+ 235.97782 141.4
[M+H-H2O]+ 180.01192 129.9
[M+HCOO]- 242.01286 150.1
[M+CH3COO]- 256.02851 176.0
[M+Na-2H]- 217.98933 141.7
[M]+ 197.01411 134.9
[M]- 197.01521 134.9
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