CID 85451

16490-80-5

Structural Information

Molecular Formula

C₁₀H₁₄N₂O

SMILES

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

InChI

InChI=1S/C10H14N2O/c11-10(13)6-7-12-8-9-4-2-1-3-5-9/h1-5,12H,6-8H2,(H2,11,13)

InChIKey

GGJZFUWYCGSBCO-UHFFFAOYSA-N

Compound name

3-(benzylamino)propanamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 125
Patents: 178.11061 Da
Monoisotopic Mass: 0.1
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]+	179.11789	139.2
[M+Na]+	201.09983	144.4
[M-H]-	177.10333	141.9
[M+NH4]+	196.14443	158.1
[M+K]+	217.07377	142.1
[M+H-H2O]+	161.10787	132.5
[M+HCOO]-	223.10881	164.2
[M+CH3COO]-	237.12446	185.5
[M+Na-2H]-	199.08528	145.1
[M]+	178.11006	137.0
[M]-	178.11116	137.0

Literature stripe

literature stripe

Patent stripe

patents stripe