CID 501069

62381-78-6

Structural Information

Molecular Formula

C₁₃H₁₃NO₃S

SMILES

CC1=CC(=CC=C1)CS(=O)(=O)C2=CC=CC=[N+]2[O-]

InChI

InChI=1S/C13H13NO3S/c1-11-5-4-6-12(9-11)10-18(16,17)13-7-2-3-8-14(13)15/h2-9H,10H2,1H3

InChIKey

QKVXYPXHBAUJFJ-UHFFFAOYSA-N

Compound name

2-[(3-methylphenyl)methylsulfonyl]-1-oxidopyridin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 3
Patents: 263.0616 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]+	264.06888	156.8
[M+Na]+	286.05082	165.5
[M-H]-	262.05432	161.7
[M+NH4]+	281.09542	171.6
[M+K]+	302.02476	156.0
[M+H-H2O]+	246.05886	154.2
[M+HCOO]-	308.05980	173.6
[M+CH3COO]-	322.07545	182.6
[M+Na-2H]-	284.03627	163.4
[M]+	263.06105	156.9
[M]-	263.06215	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe