CID 71316501

Ethionamide sulfoxide

Structural Information

Molecular Formula

C₈H₁₀N₂OS

SMILES

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

InChI

InChI=1S/C8H10N2OS/c1-2-7-5-6(3-4-10-7)8(9)12-11/h3-5H,2,9H2,1H3

InChIKey

QDQQNGZRIJPDGA-UHFFFAOYSA-N

Compound name

(2-ethyl-4-pyridinyl)-sulfinylmethanamine

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 0
Patents: 182.05139 Da
Monoisotopic Mass: 0.8
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]+	183.058666	136.5
[M+Na]+	205.040608	145.0
[M-H]-	181.044114	138.7
[M+NH4]+	200.085213	155.3
[M+K]+	221.014548	141.3
[M+H-H2O]+	165.048650	130.0
[M+HCOO]-	227.049591	154.7
[M+CH3COO]-	241.065241	180.5
[M+Na-2H]-	203.026056	139.3
[M]+	182.05084142	136.6
[M]-	182.05193858	136.6

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.