CID 819384

6-mercaptonicotinic acid

Structural Information

Molecular Formula
C6H5NO2S
SMILES
C1=CC(=S)NC=C1C(=O)O
InChI
InChI=1S/C6H5NO2S/c8-6(9)4-1-2-5(10)7-3-4/h1-3H,(H,7,10)(H,8,9)
InChIKey
JWWGTYCXARQFOT-UHFFFAOYSA-N
Compound name
6-sulfanylidene-1H-pyridine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

412
Patents

155.0041 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 156.01138 127.0
[M+Na]+ 177.99332 136.1
[M-H]- 153.99682 127.3
[M+NH4]+ 173.03792 145.9
[M+K]+ 193.96726 132.2
[M+H-H2O]+ 138.00136 121.7
[M+HCOO]- 200.00230 142.7
[M+CH3COO]- 214.01795 167.9
[M+Na-2H]- 175.97877 130.6
[M]+ 155.00355 125.9
[M]- 155.00465 125.9
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