CID 2761171

Ethionamide

Structural Information

Molecular Formula

C₈H₁₀N₂S

SMILES

CCC1=NC=CC(=C1)C(=S)N

InChI

InChI=1S/C8H10N2S/c1-2-7-5-6(8(9)11)3-4-10-7/h3-5H,2H2,1H3,(H2,9,11)

InChIKey

AEOCXXJPGCBFJA-UHFFFAOYSA-N

Compound name

2-ethylpyridine-4-carbothioamide

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 1882
References: 57678
Patents: 166.05647 Da
Monoisotopic Mass: 1.1
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]+	167.06375	134.2
[M+Na]+	189.04569	146.0
[M+NH4]+	184.09029	143.0
[M+K]+	205.01963	137.9
[M-H]-	165.04919	136.7
[M+Na-2H]-	187.03114	140.4
[M]+	166.05592	136.9
[M]-	166.05702	136.9

Literature stripe

literature stripe

Patent stripe

patents stripe