CID 2762464

4808-70-2

Structural Information

Molecular Formula
C6H7NO3S
SMILES
CC1=CC(=CN=C1)S(=O)(=O)O
InChI
InChI=1S/C6H7NO3S/c1-5-2-6(4-7-3-5)11(8,9)10/h2-4H,1H3,(H,8,9,10)
InChIKey
GHCQNEIFBBBMQB-UHFFFAOYSA-N
Compound name
5-methylpyridine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

173.01466 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 174.02194 131.3
[M+Na]+ 196.00388 141.3
[M-H]- 172.00738 133.2
[M+NH4]+ 191.04848 150.3
[M+K]+ 211.97782 138.7
[M+H-H2O]+ 156.01192 125.9
[M+HCOO]- 218.01286 148.3
[M+CH3COO]- 232.02851 172.0
[M+Na-2H]- 193.98933 137.2
[M]+ 173.01411 133.6
[M]- 173.01521 133.6
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