CID 5362595

87061-04-9

Structural Information

Molecular Formula

C₁₃H₂₆O₃

SMILES

CC1CCC(C(C1)OCC(CO)O)C(C)C

InChI

InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3

InChIKey

MDVYIGJINBYKOM-UHFFFAOYSA-N

Compound name

3-(5-methyl-2-propan-2-ylcyclohexyl)oxypropane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 4
References: 7769
Patents: 230.1882 Da
Monoisotopic Mass: 2.3
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]+	231.19548	156.2
[M+Na]+	253.17742	164.2
[M+NH4]+	248.22202	162.9
[M+K]+	269.15136	159.9
[M-H]-	229.18092	156.0
[M+Na-2H]-	251.16287	157.5
[M]+	230.18765	156.9
[M]-	230.18875	156.9

Literature stripe

literature stripe

Patent stripe

patents stripe