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

9
Annotation Hits: 1884
References: 59632
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	133.2
[M+Na]+	189.04569	141.4
[M-H]-	165.04919	135.4
[M+NH4]+	184.09029	152.7
[M+K]+	205.01963	137.9
[M+H-H2O]+	149.05373	126.8
[M+HCOO]-	211.05467	150.9
[M+CH3COO]-	225.07032	180.0
[M+Na-2H]-	187.03114	136.0
[M]+	166.05592	132.6
[M]-	166.05702	132.6

Literature stripe

literature stripe

Patent stripe

patents stripe