CID 11105956

104174-42-7

Structural Information

Molecular Formula

C₁₁H₁₆O₂

SMILES

CC(C)(CC(C1=CC=CC=C1)O)O

InChI

InChI=1S/C11H16O2/c1-11(2,13)8-10(12)9-6-4-3-5-7-9/h3-7,10,12-13H,8H2,1-2H3

InChIKey

IZZXPXZRVVXKFU-UHFFFAOYSA-N

Compound name

3-methyl-1-phenylbutane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 28
Patents: 180.11504 Da
Monoisotopic Mass: 1.4
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]+	181.12232	140.8
[M+Na]+	203.10426	151.7
[M+NH4]+	198.14886	148.5
[M+K]+	219.07820	146.8
[M-H]-	179.10776	141.3
[M+Na-2H]-	201.08971	146.5
[M]+	180.11449	142.4
[M]-	180.11559	142.4

Literature stripe

literature stripe

Patent stripe

patents stripe