CID 46176604

1025506-03-9

Structural Information

Molecular Formula
C8H7NO3S
SMILES
C1C(=NS(=O)(=O)O1)C2=CC=CC=C2
InChI
InChI=1S/C8H7NO3S/c10-13(11)9-8(6-12-13)7-4-2-1-3-5-7/h1-5H,6H2
InChIKey
JVJUSNWIRNUXEO-UHFFFAOYSA-N
Compound name
4-phenyl-5H-oxathiazole 2,2-dioxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

197.01466 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 198.021936 135.1
[M+Na]+ 220.003878 146.2
[M-H]- 196.007384 142.4
[M+NH4]+ 215.048483 156.3
[M+K]+ 235.977818 144.9
[M+H-H2O]+ 180.011920 129.7
[M+HCOO]- 242.012861 155.0
[M+CH3COO]- 256.028511 150.1
[M+Na-2H]- 217.989326 141.1
[M]+ 197.01411142 138.6
[M]- 197.01520858 138.6
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