CID 4717878

99359-28-1

Structural Information

Molecular Formula

C₁₀H₁₂BrN

SMILES

C=CCNCC1=CC=C(C=C1)Br

InChI

InChI=1S/C10H12BrN/c1-2-7-12-8-9-3-5-10(11)6-4-9/h2-6,12H,1,7-8H2

InChIKey

CTEYBASDYOQWIP-UHFFFAOYSA-N

Compound name

N-[(4-bromophenyl)methyl]prop-2-en-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 225.0153 Da
Monoisotopic Mass: 2.6
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]+	226.02258	141.6
[M+Na]+	248.00452	152.1
[M-H]-	224.00802	147.7
[M+NH4]+	243.04912	163.3
[M+K]+	263.97846	140.0
[M+H-H2O]+	208.01256	141.3
[M+HCOO]-	270.01350	164.4
[M+CH3COO]-	284.02915	189.5
[M+Na-2H]-	245.98997	149.8
[M]+	225.01475	159.4
[M]-	225.01585	159.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe