CID 501072

62381-93-5

Structural Information

Molecular Formula
C13H13NO2S
SMILES
CC1=CC=C(C=C1)CS(=O)C2=CC=CC=[N+]2[O-]
InChI
InChI=1S/C13H13NO2S/c1-11-5-7-12(8-6-11)10-17(16)13-4-2-3-9-14(13)15/h2-9H,10H2,1H3
InChIKey
XMXPDZKCTRNRHB-UHFFFAOYSA-N
Compound name
2-[(4-methylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
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 152.1
[M+Na]+ 270.05592 160.0
[M-H]- 246.05942 156.6
[M+NH4]+ 265.10052 167.5
[M+K]+ 286.02986 150.7
[M+H-H2O]+ 230.06396 149.2
[M+HCOO]- 292.06490 169.0
[M+CH3COO]- 306.08055 182.0
[M+Na-2H]- 268.04137 156.4
[M]+ 247.06615 151.5
[M]- 247.06725 151.5
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.