CID 199139

Hc 1653

Structural Information

Molecular Formula

C₁₂H₁₈O₃

SMILES

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

InChI

InChI=1S/C12H18O3/c1-10-4-3-5-11(6-10)15-9-12(2,7-13)8-14/h3-6,13-14H,7-9H2,1-2H3

InChIKey

KMCNWXDSKCODIU-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 210.1256 Da
Monoisotopic Mass: 1.9
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]+	211.132876	148.2
[M+Na]+	233.114818	154.7
[M-H]-	209.118324	149.1
[M+NH4]+	228.159423	166.0
[M+K]+	249.088758	152.3
[M+H-H2O]+	193.122860	142.9
[M+HCOO]-	255.123801	167.9
[M+CH3COO]-	269.139451	182.7
[M+Na-2H]-	231.100266	153.9
[M]+	210.12505142	149.7
[M]-	210.12614858	149.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe