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

11
Patents

247.0667 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.073976 151.9
[M+Na]+ 270.055918 158.6
[M-H]- 246.059424 156.1
[M+NH4]+ 265.100523 166.9
[M+K]+ 286.029858 149.8
[M+H-H2O]+ 230.063960 149.0
[M+HCOO]- 292.064901 167.8
[M+CH3COO]- 306.080551 181.6
[M+Na-2H]- 268.041366 155.8
[M]+ 247.06615142 150.3
[M]- 247.06724858 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

patents stripe