CID 4719513

(3-chlorobenzyl)isobutylamine

Structural Information

Molecular Formula

C₁₁H₁₆ClN

SMILES

CC(C)CNCC1=CC(=CC=C1)Cl

InChI

InChI=1S/C11H16ClN/c1-9(2)7-13-8-10-4-3-5-11(12)6-10/h3-6,9,13H,7-8H2,1-2H3

InChIKey

IGIBVCHOAXAJDB-UHFFFAOYSA-N

Compound name

N-[(3-chlorophenyl)methyl]-2-methylpropan-1-amine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 197.09712 Da
Monoisotopic Mass: 3.5
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	143.9
[M+Na]+	220.08634	151.1
[M-H]-	196.08984	147.2
[M+NH4]+	215.13094	164.1
[M+K]+	236.06028	147.1
[M+H-H2O]+	180.09438	138.8
[M+HCOO]-	242.09532	163.3
[M+CH3COO]-	256.11097	188.0
[M+Na-2H]-	218.07179	148.9
[M]+	197.09657	145.6
[M]-	197.09767	145.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe