CID 13430

Benzylamine, o-bromo-n-methyl-n-2-propynyl-, hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂BrN

SMILES

CN(CC#C)CC1=CC=CC=C1Br

InChI

InChI=1S/C11H12BrN/c1-3-8-13(2)9-10-6-4-5-7-11(10)12/h1,4-7H,8-9H2,2H3

InChIKey

RAQPZRZYBLVXPM-UHFFFAOYSA-N

Compound name

N-[(2-bromophenyl)methyl]-N-methylprop-2-yn-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 237.0153 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]+	238.022576	143.5
[M+Na]+	260.004518	156.2
[M-H]-	236.008024	148.0
[M+NH4]+	255.049123	162.9
[M+K]+	275.978458	144.2
[M+H-H2O]+	220.012560	136.8
[M+HCOO]-	282.013501	162.9
[M+CH3COO]-	296.029151	201.6
[M+Na-2H]-	257.989966	149.5
[M]+	237.01475142	155.7
[M]-	237.01584858	155.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.