CID 501068

60264-21-3

Structural Information

Molecular Formula

C₁₃H₁₃NO₂S

SMILES

CC1=CC=CC=C1CS(=O)C2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C13H13NO2S/c1-11-6-2-3-7-12(11)10-17(16)13-8-4-5-9-14(13)15/h2-9H,10H2,1H3

InChIKey

SQZYYVDMXDGIKX-UHFFFAOYSA-N

Compound name

2-[(2-methylphenyl)methylsulfinyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 7
Patents: 247.0667 Da
Monoisotopic Mass: 1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	248.073976	152.1
[M+Na]+	270.055918	160.0
[M-H]-	246.059424	156.6
[M+NH4]+	265.100523	167.5
[M+K]+	286.029858	150.7
[M+H-H2O]+	230.063960	149.2
[M+HCOO]-	292.064901	169.0
[M+CH3COO]-	306.080551	182.0
[M+Na-2H]-	268.041366	156.4
[M]+	247.06615142	151.5
[M]-	247.06724858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe