CID 43117821

5-amino-5-(4-bromophenyl)pentanoic acid hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₄BrNO₂

SMILES

C1=CC(=CC=C1C(CCCC(=O)O)N)Br

InChI

InChI=1S/C11H14BrNO2/c12-9-6-4-8(5-7-9)10(13)2-1-3-11(14)15/h4-7,10H,1-3,13H2,(H,14,15)

InChIKey

BWMXQJCDAUPEQL-UHFFFAOYSA-N

Compound name

5-amino-5-(4-bromophenyl)pentanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 271.02078 Da
Monoisotopic Mass: -0.6
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]+	272.028056	155.1
[M+Na]+	294.009998	163.7
[M-H]-	270.013504	159.0
[M+NH4]+	289.054603	173.5
[M+K]+	309.983938	151.9
[M+H-H2O]+	254.018040	153.9
[M+HCOO]-	316.018981	173.8
[M+CH3COO]-	330.034631	194.7
[M+Na-2H]-	291.995446	158.4
[M]+	271.02023142	171.7
[M]-	271.02132858	171.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.