CID 2771319

59749-96-1

Structural Information

Molecular Formula

C₉H₁₀N₂OS

SMILES

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

InChI

InChI=1S/C9H10N2OS/c10-8(13)6-9(12)11-7-4-2-1-3-5-7/h1-5H,6H2,(H2,10,13)(H,11,12)

InChIKey

DDBQKNUNQJKLNS-UHFFFAOYSA-N

Compound name

3-amino-N-phenyl-3-sulfanylidenepropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1
Patents: 194.05139 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]+	195.05867	141.1
[M+Na]+	217.04061	146.9
[M-H]-	193.04411	144.1
[M+NH4]+	212.08521	159.8
[M+K]+	233.01455	143.5
[M+H-H2O]+	177.04865	134.5
[M+HCOO]-	239.04959	160.0
[M+CH3COO]-	253.06524	185.5
[M+Na-2H]-	215.02606	143.4
[M]+	194.05084	139.2
[M]-	194.05194	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe