CID 1605515

Gamma-aminobutyric acid benzyl ester hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₅NO₂

SMILES

C1=CC=C(C=C1)COC(=O)CCCN

InChI

InChI=1S/C11H15NO2/c12-8-4-7-11(13)14-9-10-5-2-1-3-6-10/h1-3,5-6H,4,7-9,12H2

InChIKey

XBOKVZLSXVZKLI-UHFFFAOYSA-N

Compound name

benzyl 4-aminobutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 284
Patents: 193.11028 Da
Monoisotopic Mass: 1.3
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	143.6
[M+Na]+	216.099498	149.3
[M-H]-	192.103004	146.3
[M+NH4]+	211.144103	162.4
[M+K]+	232.073438	147.4
[M+H-H2O]+	176.107540	137.0
[M+HCOO]-	238.108481	167.6
[M+CH3COO]-	252.124131	184.9
[M+Na-2H]-	214.084946	148.7
[M]+	193.10973142	143.9
[M]-	193.11082858	143.9

Literature stripe

literature stripe

Patent stripe

patents stripe