CID 501131

1-oxido-2-(1-phenylethylsulfinyl)pyridin-1-ium

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CC(C1=CC=CC=C1)S(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C13H13NO2S/c1-11(12-7-3-2-4-8-12)17(16)13-9-5-6-10-14(13)15/h2-11H,1H3
InChIKey
IHMNBAPCZAOLGJ-UHFFFAOYSA-N
Compound name
1-oxido-2-(1-phenylethylsulfinyl)pyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

247.0667 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.07398 151.9
[M+Na]+ 270.05592 158.6
[M-H]- 246.05942 156.1
[M+NH4]+ 265.10052 166.9
[M+K]+ 286.02986 149.8
[M+H-H2O]+ 230.06396 149.0
[M+HCOO]- 292.06490 167.8
[M+CH3COO]- 306.08055 181.6
[M+Na-2H]- 268.04137 155.8
[M]+ 247.06615 150.3
[M]- 247.06725 150.3
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.