CID 91842

56405-61-9

Structural Information

Molecular Formula

C₉H₁₄NO₃S

SMILES

CC1=CC=CC=[N+]1CCCS(=O)(=O)O

InChI

InChI=1S/C9H13NO3S/c1-9-5-2-3-6-10(9)7-4-8-14(11,12)13/h2-3,5-6H,4,7-8H2,1H3/p+1

InChIKey

MTCXCYYDFLRQJM-UHFFFAOYSA-O

Compound name

3-(2-methylpyridin-1-ium-1-yl)propane-1-sulfonic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 216.06944 Da
Monoisotopic Mass: 0.6
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]+	217.07672	142.6
[M+Na]+	239.05866	155.9
[M+NH4]+	234.10326	150.6
[M+K]+	255.03260	149.8
[M-H]-	215.06216	144.0
[M+Na-2H]-	237.04411	148.6
[M]+	216.06889	145.6
[M]-	216.06999	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe