CID 254178

2-phenyl-1,3-propanediol

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

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

InChI

InChI=1S/C9H12O2/c10-6-9(7-11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2

InChIKey

BPBDZXFJDMJLIB-UHFFFAOYSA-N

Compound name

2-phenylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 1730
Patents: 152.08372 Da
Monoisotopic Mass: 0.6
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]+	153.09100	131.9
[M+Na]+	175.07294	143.5
[M+NH4]+	170.11754	140.2
[M+K]+	191.04688	137.8
[M-H]-	151.07644	133.1
[M+Na-2H]-	173.05839	138.2
[M]+	152.08317	133.7
[M]-	152.08427	133.7

Literature stripe

literature stripe

Patent stripe

patents stripe