CID 4163944

2-benzylmalonamide

Structural Information

Molecular Formula

C₁₀H₁₂N₂O₂

SMILES

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

InChI

InChI=1S/C10H12N2O2/c11-9(13)8(10(12)14)6-7-4-2-1-3-5-7/h1-5,8H,6H2,(H2,11,13)(H2,12,14)

InChIKey

RBRUESIJXFRMJA-UHFFFAOYSA-N

Compound name

2-benzylpropanediamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 44
Patents: 192.08987 Da
Monoisotopic Mass: 0.2
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]+	193.097146	142.8
[M+Na]+	215.079088	147.7
[M-H]-	191.082594	145.2
[M+NH4]+	210.123693	160.5
[M+K]+	231.053028	146.1
[M+H-H2O]+	175.087130	136.1
[M+HCOO]-	237.088071	165.6
[M+CH3COO]-	251.103721	187.9
[M+Na-2H]-	213.064536	145.0
[M]+	192.08932142	139.0
[M]-	192.09041858	139.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe