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]+ 214.01686 141.8
[M+Na]+ 235.99880 149.3
[M-H]- 212.00230 141.7
[M+NH4]+ 231.04340 157.9
[M+K]+ 251.97274 146.4
[M+H-H2O]+ 196.00684 135.7
[M+HCOO]- 258.00778 156.3
[M+CH3COO]- 272.02343 179.0
[M+Na-2H]- 233.98425 143.5
[M]+ 213.00903 143.7
[M]- 213.01013 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.