CID 5743524

57054-96-3

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

C1=CC=C(C=C1)CNCCCC(=O)O

InChI

InChI=1S/C11H15NO2/c13-11(14)7-4-8-12-9-10-5-2-1-3-6-10/h1-3,5-6,12H,4,7-9H2,(H,13,14)

InChIKey

XZJMQNMFQZJPHN-UHFFFAOYSA-N

Compound name

4-(benzylamino)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 35
Patents: 193.11028 Da
Monoisotopic Mass: -1.1
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]+	194.117556	143.2
[M+Na]+	216.099498	148.4
[M-H]-	192.103004	144.9
[M+NH4]+	211.144103	161.4
[M+K]+	232.073438	145.9
[M+H-H2O]+	176.107540	136.8
[M+HCOO]-	238.108481	166.3
[M+CH3COO]-	252.124131	183.6
[M+Na-2H]-	214.084946	148.9
[M]+	193.10973142	142.7
[M]-	193.11082858	142.7

Literature stripe

literature stripe

Patent stripe

patents stripe