CID 3055528

Phenethylamine, n-(2-bromoallyl)-

Structural Information

Molecular Formula

C₁₁H₁₄BrN

SMILES

C=C(CNCCC1=CC=CC=C1)Br

InChI

InChI=1S/C11H14BrN/c1-10(12)9-13-8-7-11-5-3-2-4-6-11/h2-6,13H,1,7-9H2

InChIKey

VODKATDPEHXVQP-UHFFFAOYSA-N

Compound name

2-bromo-N-(2-phenylethyl)prop-2-en-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 239.03096 Da
Monoisotopic Mass: 2.9
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]+	240.03824	147.7
[M+Na]+	262.02018	156.6
[M-H]-	238.02368	153.3
[M+NH4]+	257.06478	168.4
[M+K]+	277.99412	144.7
[M+H-H2O]+	222.02822	147.0
[M+HCOO]-	284.02916	169.1
[M+CH3COO]-	298.04481	192.1
[M+Na-2H]-	260.00563	154.7
[M]+	239.03041	164.8
[M]-	239.03151	164.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe