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]+ 217.967316 133.5
[M+Na]+ 239.949258 146.2
[M-H]- 215.952764 138.6
[M+NH4]+ 234.993863 154.3
[M+K]+ 255.923198 143.5
[M+H-H2O]+ 199.957300 129.2
[M+HCOO]- 261.958241 146.5
[M+CH3COO]- 275.973891 148.3
[M+Na-2H]- 237.934706 142.6
[M]+ 216.95949142 139.5
[M]- 216.96058858 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.