CID 137944

1,4-diphenoxybutane

Structural Information

Molecular Formula

C₁₆H₁₈O₂

SMILES

C1=CC=C(C=C1)OCCCCOC2=CC=CC=C2

InChI

InChI=1S/C16H18O2/c1-3-9-15(10-4-1)17-13-7-8-14-18-16-11-5-2-6-12-16/h1-6,9-12H,7-8,13-14H2

InChIKey

PMVVWYMWJBCMMI-UHFFFAOYSA-N

Compound name

4-phenoxybutoxybenzene

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 829
Patents: 242.13068 Da
Monoisotopic Mass: 4.3
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]+	243.137956	155.9
[M+Na]+	265.119898	161.5
[M-H]-	241.123404	161.7
[M+NH4]+	260.164503	172.8
[M+K]+	281.093838	158.2
[M+H-H2O]+	225.127940	147.8
[M+HCOO]-	287.128881	180.0
[M+CH3COO]-	301.144531	192.2
[M+Na-2H]-	263.105346	162.8
[M]+	242.13013142	158.4
[M]-	242.13122858	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe