CID 485431

Benzenemethanamine, n-butyl-2,5-dichloro-

Structural Information

Molecular Formula

C₁₁H₁₅Cl₂N

SMILES

CCCCNCC1=C(C=CC(=C1)Cl)Cl

InChI

InChI=1S/C11H15Cl2N/c1-2-3-6-14-8-9-7-10(12)4-5-11(9)13/h4-5,7,14H,2-3,6,8H2,1H3

InChIKey

JMFMASJFZWRTEF-UHFFFAOYSA-N

Compound name

N-[(2,5-dichlorophenyl)methyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 231.05815 Da
Monoisotopic Mass: 3.8
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]+	232.06543	149.9
[M+Na]+	254.04737	158.6
[M-H]-	230.05087	152.6
[M+NH4]+	249.09197	169.4
[M+K]+	270.02131	152.6
[M+H-H2O]+	214.05541	145.5
[M+HCOO]-	276.05635	165.0
[M+CH3COO]-	290.07200	192.9
[M+Na-2H]-	252.03282	154.5
[M]+	231.05760	153.5
[M]-	231.05870	153.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.