CID 213086

2-(3-phenylpropyl)-1,3-propanediol

Structural Information

Molecular Formula

C₁₂H₁₈O₂

SMILES

C1=CC=C(C=C1)CCCC(CO)CO

InChI

InChI=1S/C12H18O2/c13-9-12(10-14)8-4-7-11-5-2-1-3-6-11/h1-3,5-6,12-14H,4,7-10H2

InChIKey

YNUXDWWNKONUFB-UHFFFAOYSA-N

Compound name

2-(3-phenylpropyl)propane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 10
Patents: 194.13068 Da
Monoisotopic Mass: 2.0
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]+	195.13796	145.5
[M+Na]+	217.11990	156.5
[M+NH4]+	212.16450	153.2
[M+K]+	233.09384	150.1
[M-H]-	193.12340	146.5
[M+Na-2H]-	215.10535	150.9
[M]+	194.13013	147.2
[M]-	194.13123	147.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe