CID 12712805

71730-46-6

Structural Information

Molecular Formula
C7H5NO3S
SMILES
C1=CC=C2C(=C1)C=NS(=O)(=O)O2
InChI
InChI=1S/C7H5NO3S/c9-12(10)8-5-6-3-1-2-4-7(6)11-12/h1-5H
InChIKey
FURVSEVWPXHUEK-UHFFFAOYSA-N
Compound name
1,2lambda6,3-benzoxathiazine 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

58
Patents

182.99901 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.006286 129.0
[M+Na]+ 205.988228 140.3
[M-H]- 181.991734 133.8
[M+NH4]+ 201.032833 150.0
[M+K]+ 221.962168 139.1
[M+H-H2O]+ 165.996270 123.5
[M+HCOO]- 227.997211 146.6
[M+CH3COO]- 242.012861 143.8
[M+Na-2H]- 203.973676 139.0
[M]+ 182.99846142 132.7
[M]- 182.99955858 132.7
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