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

20
Patents

216.06944 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.07672 144.0
[M+Na]+ 239.05866 152.6
[M-H]- 215.06216 145.8
[M+NH4]+ 234.10326 161.1
[M+K]+ 255.03260 143.8
[M+H-H2O]+ 199.06670 140.8
[M+HCOO]- 261.06764 159.8
[M+CH3COO]- 275.08329 174.0
[M+Na-2H]- 237.04411 151.1
[M]+ 216.06889 145.8
[M]- 216.06999 145.8
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