CID 112252

Isooctane, 1,1-diethoxy-

Structural Information

Molecular Formula

C₁₂H₂₆O₂

SMILES

CCOC(CCCCC(C)C)OCC

InChI

InChI=1S/C12H26O2/c1-5-13-12(14-6-2)10-8-7-9-11(3)4/h11-12H,5-10H2,1-4H3

InChIKey

UGEOLDGWHXDZBP-UHFFFAOYSA-N

Compound name

1,1-diethoxy-6-methylheptane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 2
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]+	203.20056	151.1
[M+Na]+	225.18250	159.9
[M+NH4]+	220.22710	158.2
[M+K]+	241.15644	154.2
[M-H]-	201.18600	150.1
[M+Na-2H]-	223.16795	153.1
[M]+	202.19273	151.8
[M]-	202.19383	151.8

Literature stripe

literature stripe

Patent stripe

patents stripe