CID 83035

Pentane, 1,1'-[ethylidenebis(oxy)]bis-

Structural Information

Molecular Formula

C₁₂H₂₆O₂

SMILES

CCCCCOC(C)OCCCCC

InChI

InChI=1S/C12H26O2/c1-4-6-8-10-13-12(3)14-11-9-7-5-2/h12H,4-11H2,1-3H3

InChIKey

MIAGHUUTGZIIJW-UHFFFAOYSA-N

Compound name

1-(1-pentoxyethoxy)pentane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 90
Patents: 202.19328 Da
Monoisotopic Mass: 4.0
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]+	203.200556	153.2
[M+Na]+	225.182498	157.7
[M-H]-	201.186004	152.5
[M+NH4]+	220.227103	172.6
[M+K]+	241.156438	157.4
[M+H-H2O]+	185.190540	147.6
[M+HCOO]-	247.191481	174.6
[M+CH3COO]-	261.207131	190.1
[M+Na-2H]-	223.167946	155.8
[M]+	202.19273142	159.1
[M]-	202.19382858	159.1

Literature stripe

literature stripe

Patent stripe

patents stripe