CID 2435445

3-amino-n-benzyl-3-thioxopropanamide

Structural Information

Molecular Formula

C₁₀H₁₂N₂OS

SMILES

C1=CC=C(C=C1)CNC(=O)CC(=S)N

InChI

InChI=1S/C10H12N2OS/c11-9(14)6-10(13)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,11,14)(H,12,13)

InChIKey

AEUIMRBUFSIIFH-UHFFFAOYSA-N

Compound name

3-amino-N-benzyl-3-sulfanylidenepropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 208.06703 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]+	209.074306	145.5
[M+Na]+	231.056248	150.8
[M-H]-	207.059754	148.3
[M+NH4]+	226.100853	163.6
[M+K]+	247.030188	147.2
[M+H-H2O]+	191.064290	138.7
[M+HCOO]-	253.065231	164.1
[M+CH3COO]-	267.080881	188.6
[M+Na-2H]-	229.041696	147.3
[M]+	208.06648142	143.9
[M]-	208.06757858	143.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.