CID 21286

Benzenemethanamine, 2-chloro-n-methyl-n-2-propynyl-, hydrochloride

Structural Information

Molecular Formula

C₁₁H₁₂ClN

SMILES

CN(CC#C)CC1=CC=CC=C1Cl

InChI

InChI=1S/C11H12ClN/c1-3-8-13(2)9-10-6-4-5-7-11(10)12/h1,4-7H,8-9H2,2H3

InChIKey

MHSYOEXUHOXGIY-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 193.06583 Da
Monoisotopic Mass: 2.5
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]+	194.073106	142.0
[M+Na]+	216.055048	152.5
[M-H]-	192.058554	145.2
[M+NH4]+	211.099653	160.7
[M+K]+	232.028988	147.3
[M+H-H2O]+	176.063090	130.8
[M+HCOO]-	238.064031	157.5
[M+CH3COO]-	252.079681	196.4
[M+Na-2H]-	214.040496	146.6
[M]+	193.06528142	139.2
[M]-	193.06637858	139.2

Literature stripe

literature stripe

Patent stripe

patents stripe