CID 83036

13002-09-0

Structural Information

Molecular Formula

C₁₂H₂₆O₂

SMILES

CC(C)CCOC(C)OCCC(C)C

InChI

InChI=1S/C12H26O2/c1-10(2)6-8-13-12(5)14-9-7-11(3)4/h10-12H,6-9H2,1-5H3

InChIKey

LXKCTPBHCJDSKC-UHFFFAOYSA-N

Compound name

3-methyl-1-[1-(3-methylbutoxy)ethoxy]butane

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 0
References: 116
Patents: 202.19328 Da
Monoisotopic Mass: 3.8
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	151.2
[M+Na]+	225.18250	159.7
[M+NH4]+	220.22710	158.2
[M+K]+	241.15644	154.8
[M-H]-	201.18600	150.0
[M+Na-2H]-	223.16795	152.9
[M]+	202.19273	151.9
[M]-	202.19383	151.9

Literature stripe

literature stripe

Patent stripe

patents stripe