CID 90603

1,3-propanediol, 2-methyl-2-phenyl-

Structural Information

Molecular Formula

C₁₀H₁₄O₂

SMILES

CC(CO)(CO)C1=CC=CC=C1

InChI

InChI=1S/C10H14O2/c1-10(7-11,8-12)9-5-3-2-4-6-9/h2-6,11-12H,7-8H2,1H3

InChIKey

BHEIMYVOVVBWRL-UHFFFAOYSA-N

Compound name

2-methyl-2-phenylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 708
Patents: 166.09938 Da
Monoisotopic Mass: 1.2
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]+	167.10666	136.4
[M+Na]+	189.08860	142.9
[M-H]-	165.09210	137.2
[M+NH4]+	184.13320	155.7
[M+K]+	205.06254	140.4
[M+H-H2O]+	149.09664	131.5
[M+HCOO]-	211.09758	156.5
[M+CH3COO]-	225.11323	173.4
[M+Na-2H]-	187.07405	143.7
[M]+	166.09883	135.3
[M]-	166.09993	135.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe