CID 19075717

1330529-05-9

Structural Information

Molecular Formula
C6H7NO3S
SMILES
C1=CC=NC(=C1)CS(=O)(=O)O
InChI
InChI=1S/C6H7NO3S/c8-11(9,10)5-6-3-1-2-4-7-6/h1-4H,5H2,(H,8,9,10)
InChIKey
RGOPGRSAYPXWIG-UHFFFAOYSA-N
Compound name
pyridin-2-ylmethanesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

64
Patents

173.01466 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.02194 131.8
[M+Na]+ 196.00388 141.0
[M-H]- 172.00738 133.4
[M+NH4]+ 191.04848 150.6
[M+K]+ 211.97782 138.4
[M+H-H2O]+ 156.01192 126.2
[M+HCOO]- 218.01286 148.9
[M+CH3COO]- 232.02851 170.9
[M+Na-2H]- 193.98933 138.4
[M]+ 173.01411 133.8
[M]- 173.01521 133.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe