CID 457584

39190-98-2

Structural Information

Molecular Formula

C₁₀H₁₄ClN

SMILES

CCCNCC1=CC(=CC=C1)Cl

InChI

InChI=1S/C10H14ClN/c1-2-6-12-8-9-4-3-5-10(11)7-9/h3-5,7,12H,2,6,8H2,1H3

InChIKey

SVGHLUNRWBUQSV-UHFFFAOYSA-N

Compound name

N-[(3-chlorophenyl)methyl]propan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 183.08148 Da
Monoisotopic Mass: 3.1
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]+	184.08876	138.9
[M+Na]+	206.07070	146.8
[M-H]-	182.07420	142.3
[M+NH4]+	201.11530	159.7
[M+K]+	222.04464	142.5
[M+H-H2O]+	166.07874	133.9
[M+HCOO]-	228.07968	159.6
[M+CH3COO]-	242.09533	184.2
[M+Na-2H]-	204.05615	145.7
[M]+	183.08093	140.8
[M]-	183.08203	140.8

Literature stripe

literature stripe

Patent stripe

patents stripe