CID 212996

1,3-propanediol, 2-cyclohexyl-2-ethyl-

Structural Information

Molecular Formula

C₁₁H₂₂O₂

SMILES

CCC(CO)(CO)C1CCCCC1

InChI

InChI=1S/C11H22O2/c1-2-11(8-12,9-13)10-6-4-3-5-7-10/h10,12-13H,2-9H2,1H3

InChIKey

VKVNNYYLKZRPQJ-UHFFFAOYSA-N

Compound name

2-cyclohexyl-2-ethylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 186.16199 Da
Monoisotopic Mass: 2.6
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]+	187.16927	145.0
[M+Na]+	209.15121	153.5
[M+NH4]+	204.19581	152.7
[M+K]+	225.12515	148.4
[M-H]-	185.15471	145.1
[M+Na-2H]-	207.13666	148.3
[M]+	186.16144	146.0
[M]-	186.16254	146.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe