CID 415912

Sodium hydrogen 3-sulphonatoisonicotinate

Structural Information

Molecular Formula
C6H5NO5S
SMILES
C1=CN=CC(=C1C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C6H5NO5S/c8-6(9)4-1-2-7-3-5(4)13(10,11)12/h1-3H,(H,8,9)(H,10,11,12)
InChIKey
ZCGLTSZUDFDAEK-UHFFFAOYSA-N
Compound name
3-sulfopyridine-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

32
Patents

202.98885 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 203.996126 136.7
[M+Na]+ 225.978068 145.8
[M-H]- 201.981574 137.1
[M+NH4]+ 221.022673 153.3
[M+K]+ 241.952008 143.2
[M+H-H2O]+ 185.986110 131.3
[M+HCOO]- 247.987051 151.7
[M+CH3COO]- 262.002701 173.9
[M+Na-2H]- 223.963516 141.5
[M]+ 202.98830142 138.7
[M]- 202.98939858 138.7
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