CID 171338314

4-chloro-1,2lambda6,3-benzoxathiazine-2,2-dione

Structural Information

Molecular Formula
C7H4ClNO3S
SMILES
C1=CC=C2C(=C1)C(=NS(=O)(=O)O2)Cl
InChI
InChI=1S/C7H4ClNO3S/c8-7-5-3-1-2-4-6(5)12-13(10,11)9-7/h1-4H
InChIKey
MVWDEIBHGMUPQL-UHFFFAOYSA-N
Compound name
4-chloro-1,2lambda6,3-benzoxathiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

216.96004 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.96732 133.5
[M+Na]+ 239.94926 146.2
[M-H]- 215.95276 138.6
[M+NH4]+ 234.99386 154.3
[M+K]+ 255.92320 143.5
[M+H-H2O]+ 199.95730 129.2
[M+HCOO]- 261.95824 146.5
[M+CH3COO]- 275.97389 148.3
[M+Na-2H]- 237.93471 142.6
[M]+ 216.95949 139.5
[M]- 216.96059 139.5
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.