CID 295960

3-mesityloxy-1,2-propanediol

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

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

InChI

InChI=1S/C12H18O3/c1-8-4-9(2)12(10(3)5-8)15-7-11(14)6-13/h4-5,11,13-14H,6-7H2,1-3H3

InChIKey

MJQYZWDGKQHWLS-UHFFFAOYSA-N

Compound name

3-(2,4,6-trimethylphenoxy)propane-1,2-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 94
Patents: 210.1256 Da
Monoisotopic Mass: 1.7
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]+	211.13288	147.1
[M+Na]+	233.11482	154.8
[M-H]-	209.11832	148.5
[M+NH4]+	228.15942	165.3
[M+K]+	249.08876	152.5
[M+H-H2O]+	193.12286	141.8
[M+HCOO]-	255.12380	167.3
[M+CH3COO]-	269.13945	185.7
[M+Na-2H]-	231.10027	149.4
[M]+	210.12505	149.2
[M]-	210.12615	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe