CID 501065

62381-90-2

Structural Information

Molecular Formula
C12H11NO2S
SMILES
C1=CC=C(C=C1)CS(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C12H11NO2S/c14-13-9-5-4-8-12(13)16(15)10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKey
HOFCENCCZVWZEG-UHFFFAOYSA-N
Compound name
2-benzylsulfinyl-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

24
Patents

233.05106 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.05834 147.8
[M+Na]+ 256.04028 155.4
[M-H]- 232.04378 152.2
[M+NH4]+ 251.08488 163.5
[M+K]+ 272.01422 146.3
[M+H-H2O]+ 216.04832 145.0
[M+HCOO]- 278.04926 165.1
[M+CH3COO]- 292.06491 177.9
[M+Na-2H]- 254.02573 153.3
[M]+ 233.05051 146.5
[M]- 233.05161 146.5
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.