CID 119070

3-mercaptopicolinic acid

Structural Information

Molecular Formula
C6H5NO2S
SMILES
C1=CC(=C(N=C1)C(=O)O)S
InChI
InChI=1S/C6H5NO2S/c8-6(9)5-4(10)2-1-3-7-5/h1-3,10H,(H,8,9)
InChIKey
ZYFDNIOIEFZULT-UHFFFAOYSA-N
Compound name
3-sulfanylpyridine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

137
References

190
Patents

155.0041 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.011376 126.9
[M+Na]+ 177.993318 136.2
[M-H]- 153.996824 128.7
[M+NH4]+ 173.037923 146.6
[M+K]+ 193.967258 133.8
[M+H-H2O]+ 138.001360 121.3
[M+HCOO]- 200.002301 144.0
[M+CH3COO]- 214.017951 171.2
[M+Na-2H]- 175.978766 131.0
[M]+ 155.00355142 128.4
[M]- 155.00464858 128.4
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