CID 115630

63991-96-8

Structural Information

Molecular Formula

C₁₁H₁₆O₃

SMILES

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

InChI

InChI=1S/C11H16O3/c1-9-4-3-5-10(6-9)14-8-11(2,13)7-12/h3-6,12-13H,7-8H2,1-2H3

InChIKey

RSTUMYIIRQDRKC-UHFFFAOYSA-N

Compound name

2-methyl-3-(3-methylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 196.10994 Da
Monoisotopic Mass: 1.1
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]+	197.117216	143.6
[M+Na]+	219.099158	150.5
[M-H]-	195.102664	144.6
[M+NH4]+	214.143763	161.9
[M+K]+	235.073098	148.4
[M+H-H2O]+	179.107200	138.5
[M+HCOO]-	241.108141	163.6
[M+CH3COO]-	255.123791	179.7
[M+Na-2H]-	217.084606	149.8
[M]+	196.10939142	144.7
[M]-	196.11048858	144.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe