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
3
Annotation Hits

0
References

5
Patents

197.01466 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.021936 134.9
[M+Na]+ 220.003878 145.2
[M-H]- 196.007384 137.3
[M+NH4]+ 215.048483 155.9
[M+K]+ 235.977818 141.4
[M+H-H2O]+ 180.011920 129.9
[M+HCOO]- 242.012861 150.1
[M+CH3COO]- 256.028511 176.0
[M+Na-2H]- 217.989326 141.7
[M]+ 197.01411142 134.9
[M]- 197.01520858 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