CID 736251

2-[(carboxymethyl)sulfanyl]pyridine-3-carboxylic 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]+ 214.016856 141.8
[M+Na]+ 235.998798 149.3
[M-H]- 212.002304 141.7
[M+NH4]+ 231.043403 157.9
[M+K]+ 251.972738 146.4
[M+H-H2O]+ 196.006840 135.7
[M+HCOO]- 258.007781 156.3
[M+CH3COO]- 272.023431 179.0
[M+Na-2H]- 233.984246 143.5
[M]+ 213.00903142 143.7
[M]- 213.01012858 143.7
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

No patent data available for this compound.