CID 22415364

98595-02-9

Structural Information

Molecular Formula

C₁₃H₁₅Cl₂N

SMILES

CCCCC(CCl)(C#N)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C13H15Cl2N/c1-2-3-8-13(9-14,10-16)11-4-6-12(15)7-5-11/h4-7H,2-3,8-9H2,1H3

InChIKey

LYIFWIJQXJALQF-UHFFFAOYSA-N

Compound name

2-(chloromethyl)-2-(4-chlorophenyl)hexanenitrile

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 7
Patents: 255.05815 Da
Monoisotopic Mass: 4.6
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]+	256.06543	159.1
[M+Na]+	278.04737	169.9
[M-H]-	254.05087	161.7
[M+NH4]+	273.09197	176.0
[M+K]+	294.02131	162.7
[M+H-H2O]+	238.05541	148.5
[M+HCOO]-	300.05635	168.8
[M+CH3COO]-	314.07200	205.3
[M+Na-2H]-	276.03282	163.3
[M]+	255.05760	158.0
[M]-	255.05870	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe