CID 78543

(4-chlorobutyl)benzene

Structural Information

Molecular Formula

C₁₀H₁₃Cl

SMILES

C1=CC=C(C=C1)CCCCCl

InChI

InChI=1S/C10H13Cl/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

InChIKey

FLLZCZIHURYEQP-UHFFFAOYSA-N

Compound name

4-chlorobutylbenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 846
Patents: 168.07057 Da
Monoisotopic Mass: 3.6
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]+	169.07785	134.3
[M+Na]+	191.05979	149.0
[M+NH4]+	186.10439	144.7
[M+K]+	207.03373	139.7
[M-H]-	167.06329	137.8
[M+Na-2H]-	189.04524	143.1
[M]+	168.07002	137.8
[M]-	168.07112	137.8

Literature stripe

literature stripe

Patent stripe

patents stripe