CID 75857

Benzene, (4-chlorobutoxy)-

Structural Information

Molecular Formula

C₁₀H₁₃ClO

SMILES

C1=CC=C(C=C1)OCCCCCl

InChI

InChI=1S/C10H13ClO/c11-8-4-5-9-12-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2

InChIKey

JKXCPAVECBFBOC-UHFFFAOYSA-N

Compound name

4-chlorobutoxybenzene

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 136
Patents: 184.06549 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]+	185.072766	137.7
[M+Na]+	207.054708	145.5
[M-H]-	183.058214	140.9
[M+NH4]+	202.099313	158.5
[M+K]+	223.028648	141.9
[M+H-H2O]+	167.062750	132.7
[M+HCOO]-	229.063691	157.7
[M+CH3COO]-	243.079341	180.4
[M+Na-2H]-	205.040156	145.0
[M]+	184.06494142	141.4
[M]-	184.06603858	141.4

Literature stripe

literature stripe

Patent stripe

patents stripe