CID 457609

Benzenemethanamine, 3,5-dichloro-n-pentyl-

Structural Information

Molecular Formula

C₁₂H₁₇Cl₂N

SMILES

CCCCCNCC1=CC(=CC(=C1)Cl)Cl

InChI

InChI=1S/C12H17Cl2N/c1-2-3-4-5-15-9-10-6-11(13)8-12(14)7-10/h6-8,15H,2-5,9H2,1H3

InChIKey

BFSAZIGJTZTPQX-UHFFFAOYSA-N

Compound name

N-[(3,5-dichlorophenyl)methyl]pentan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 245.0738 Da
Monoisotopic Mass: 4.3
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]+	246.08108	154.5
[M+Na]+	268.06302	162.8
[M-H]-	244.06652	157.0
[M+NH4]+	263.10762	173.4
[M+K]+	284.03696	156.5
[M+H-H2O]+	228.07106	149.9
[M+HCOO]-	290.07200	169.3
[M+CH3COO]-	304.08765	195.9
[M+Na-2H]-	266.04847	158.5
[M]+	245.07325	158.4
[M]-	245.07435	158.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.