CID 2735120

103548-16-9

Structural Information

Molecular Formula

C₉H₁₂O₂

SMILES

C1=CC=C(C=C1)[C@@H](CCO)O

InChI

InChI=1S/C9H12O2/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2/t9-/m1/s1

InChIKey

RRVFYOSEKOTFOG-SECBINFHSA-N

Compound name

(1R)-1-phenylpropane-1,3-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 175
Patents: 152.08372 Da
Monoisotopic Mass: 0.7
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	132.0
[M+Na]+	175.07294	138.3
[M-H]-	151.07644	132.8
[M+NH4]+	170.11754	151.6
[M+K]+	191.04688	136.0
[M+H-H2O]+	135.08098	126.8
[M+HCOO]-	197.08192	153.0
[M+CH3COO]-	211.09757	170.9
[M+Na-2H]-	173.05839	138.0
[M]+	152.08317	130.4
[M]-	152.08427	130.4

Literature stripe

literature stripe

Patent stripe

patents stripe