CID 178244333

2,6-dimethyl-1-oxidopyridin-1-ium-3-sulfonic acid

Structural Information

Molecular Formula
C7H9NO4S
SMILES
CC1=[N+](C(=C(C=C1)S(=O)(=O)O)C)[O-]
InChI
InChI=1S/C7H9NO4S/c1-5-3-4-7(13(10,11)12)6(2)8(5)9/h3-4H,1-2H3,(H,10,11,12)
InChIKey
XZCAXNPYGSPVBP-UHFFFAOYSA-N
Compound name
2,6-dimethyl-1-oxidopyridin-1-ium-3-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

203.02522 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 204.032496 137.5
[M+Na]+ 226.014438 147.7
[M-H]- 202.017944 138.6
[M+NH4]+ 221.059043 154.6
[M+K]+ 241.988378 139.8
[M+H-H2O]+ 186.022480 137.1
[M+HCOO]- 248.023421 153.3
[M+CH3COO]- 262.039071 169.0
[M+Na-2H]- 223.999886 143.8
[M]+ 203.02467142 137.9
[M]- 203.02576858 137.9
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

No patent data available for this compound.