CID 5278293

5-ethanethioamidopicolinic acid

Structural Information

Molecular Formula

C₈H₈N₂O₂S

SMILES

CC(=S)NC1=CN=C(C=C1)C(=O)O

InChI

InChI=1S/C8H8N2O2S/c1-5(13)10-6-2-3-7(8(11)12)9-4-6/h2-4H,1H3,(H,10,13)(H,11,12)

InChIKey

FCIBDHZQJWBLQO-UHFFFAOYSA-N

Compound name

5-(ethanethioylamino)pyridine-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 196.03065 Da
Monoisotopic Mass: 0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	197.03793	139.6
[M+Na]+	219.01987	147.1
[M-H]-	195.02337	140.9
[M+NH4]+	214.06447	157.1
[M+K]+	234.99381	143.9
[M+H-H2O]+	179.02791	133.2
[M+HCOO]-	241.02885	156.1
[M+CH3COO]-	255.04450	181.5
[M+Na-2H]-	217.00532	142.0
[M]+	196.03010	139.6
[M]-	196.03120	139.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.