CID 457585

16183-35-0

Structural Information

Molecular Formula

C₁₁H₁₆ClN

SMILES

CCCCNCC1=CC(=CC=C1)Cl

InChI

InChI=1S/C11H16ClN/c1-2-3-7-13-9-10-5-4-6-11(12)8-10/h4-6,8,13H,2-3,7,9H2,1H3

InChIKey

GAAGRDXHAYEBJG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 197.09712 Da
Monoisotopic Mass: 3.4
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]+	198.10440	143.6
[M+Na]+	220.08634	151.0
[M-H]-	196.08984	146.8
[M+NH4]+	215.13094	163.8
[M+K]+	236.06028	146.5
[M+H-H2O]+	180.09438	138.3
[M+HCOO]-	242.09532	163.9
[M+CH3COO]-	256.11097	187.2
[M+Na-2H]-	218.07179	149.8
[M]+	197.09657	145.8
[M]-	197.09767	145.8

Literature stripe

literature stripe

Patent stripe

patents stripe