CID 78543

1-chloro-4-phenylbutane

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: 960
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	134.5
[M+Na]+	191.05979	142.3
[M-H]-	167.06329	137.6
[M+NH4]+	186.10439	156.0
[M+K]+	207.03373	138.2
[M+H-H2O]+	151.06783	129.7
[M+HCOO]-	213.06877	154.2
[M+CH3COO]-	227.08442	178.5
[M+Na-2H]-	189.04524	141.8
[M]+	168.07002	136.7
[M]-	168.07112	136.7

Literature stripe

literature stripe

Patent stripe

patents stripe