CID 115780

Brn 3281131

Structural Information

Molecular Formula

C₁₃H₂₀O₃

SMILES

CC1=C(C=C(C=C1)C(C)C)OCC(CO)O

InChI

InChI=1S/C13H20O3/c1-9(2)11-5-4-10(3)13(6-11)16-8-12(15)7-14/h4-6,9,12,14-15H,7-8H2,1-3H3

InChIKey

MOTVHOCKVVIRIG-UHFFFAOYSA-N

Compound name

3-(2-methyl-5-propan-2-ylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 224.14125 Da
Monoisotopic Mass: 2.5
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]+	225.14853	152.2
[M+Na]+	247.13047	162.9
[M+NH4]+	242.17507	159.1
[M+K]+	263.10441	158.1
[M-H]-	223.13397	152.6
[M+Na-2H]-	245.11592	156.2
[M]+	224.14070	153.6
[M]-	224.14180	153.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe