CID 15764224

2,6-dimethylpyridine-3-sulfonic acid

Structural Information

Molecular Formula
C7H9NO3S
SMILES
CC1=NC(=C(C=C1)S(=O)(=O)O)C
InChI
InChI=1S/C7H9NO3S/c1-5-3-4-7(6(2)8-5)12(9,10)11/h3-4H,1-2H3,(H,9,10,11)
InChIKey
BLFGITBDEIUSLI-UHFFFAOYSA-N
Compound name
2,6-dimethylpyridine-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

187.03032 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 188.03760 135.1
[M+Na]+ 210.01954 145.6
[M-H]- 186.02304 137.2
[M+NH4]+ 205.06414 153.9
[M+K]+ 225.99348 142.7
[M+H-H2O]+ 170.02758 129.8
[M+HCOO]- 232.02852 151.7
[M+CH3COO]- 246.04417 176.2
[M+Na-2H]- 208.00499 139.9
[M]+ 187.02977 138.2
[M]- 187.03087 138.2
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