CID 736251

2-[(carboxymethyl)sulfanyl]nicotinic acid

Structural Information

Molecular Formula
C8H7NO4S
SMILES
C1=CC(=C(N=C1)SCC(=O)O)C(=O)O
InChI
InChI=1S/C8H7NO4S/c10-6(11)4-14-7-5(8(12)13)2-1-3-9-7/h1-3H,4H2,(H,10,11)(H,12,13)
InChIKey
LWYLTYOUJNZLKD-UHFFFAOYSA-N
Compound name
2-(carboxymethylsulfanyl)pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

8
References

0
Patents

213.00958 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.01686 143.4
[M+Na]+ 235.99880 153.3
[M+NH4]+ 231.04340 149.3
[M+K]+ 251.97274 148.1
[M-H]- 212.00230 142.1
[M+Na-2H]- 233.98425 146.8
[M]+ 213.00903 144.5
[M]- 213.01013 144.5
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

No patent data available for this compound.