CID 501064

14694-58-7

Structural Information

Molecular Formula
C12H11NO3S
SMILES
C1=CC=C(C=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C12H11NO3S/c14-13-9-5-4-8-12(13)17(15,16)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
PSMJATBJEWJPHE-UHFFFAOYSA-N
Compound name
2-benzylsulfonyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

249.04596 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 250.05324 152.6
[M+Na]+ 272.03518 160.9
[M-H]- 248.03868 157.3
[M+NH4]+ 267.07978 167.7
[M+K]+ 288.00912 151.6
[M+H-H2O]+ 232.04322 150.0
[M+HCOO]- 294.04416 169.8
[M+CH3COO]- 308.05981 178.5
[M+Na-2H]- 270.02063 160.3
[M]+ 249.04541 152.0
[M]- 249.04651 152.0
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.