CID 485398

16183-39-4

Structural Information

Molecular Formula

C₁₁H₁₆ClN

SMILES

CCCCNCC1=CC=CC=C1Cl

InChI

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

InChIKey

PUEUFOKKVOOXEW-UHFFFAOYSA-N

Compound name

N-[(2-chlorophenyl)methyl]butan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 10
Patents: 197.09712 Da
Monoisotopic Mass: 3.2
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