CID 7019821

Benzyl 5-aminopentanoate hydrochloride

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

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

InChI

InChI=1S/C12H17NO2/c13-9-5-4-8-12(14)15-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,13H2

InChIKey

ISJBOPRRDLXXCI-UHFFFAOYSA-N

Compound name

benzyl 5-aminopentanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 79
Patents: 207.12593 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]+	208.13321	148.2
[M+Na]+	230.11515	153.5
[M-H]-	206.11865	150.7
[M+NH4]+	225.15975	166.4
[M+K]+	246.08909	151.3
[M+H-H2O]+	190.12319	141.4
[M+HCOO]-	252.12413	171.9
[M+CH3COO]-	266.13978	187.9
[M+Na-2H]-	228.10060	152.7
[M]+	207.12538	148.9
[M]-	207.12648	148.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe