CID 2466110

851269-51-7

Structural Information

Molecular Formula

C₁₂H₁₈ClN

SMILES

CCCCCNCC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H18ClN/c1-2-3-4-9-14-10-11-5-7-12(13)8-6-11/h5-8,14H,2-4,9-10H2,1H3

InChIKey

RYXSGPZPYZUXCN-UHFFFAOYSA-N

Compound name

N-[(4-chlorophenyl)methyl]pentan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 0
Patents: 211.11278 Da
Monoisotopic Mass: 3.7
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]+	212.120056	148.3
[M+Na]+	234.101998	155.3
[M-H]-	210.105504	151.2
[M+NH4]+	229.146603	167.9
[M+K]+	250.075938	150.5
[M+H-H2O]+	194.110040	142.7
[M+HCOO]-	256.110981	168.2
[M+CH3COO]-	270.126631	190.2
[M+Na-2H]-	232.087446	153.9
[M]+	211.11223142	150.8
[M]-	211.11332858	150.8

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.