CID 15316212

1-hydroxy-5-phenyl-3-pentanone

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

C1=CC=C(C=C1)CCC(=O)CCO

InChI

InChI=1S/C11H14O2/c12-9-8-11(13)7-6-10-4-2-1-3-5-10/h1-5,12H,6-9H2

InChIKey

VQTZONPDOFOTIF-UHFFFAOYSA-N

Compound name

1-hydroxy-5-phenylpentan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 178.09938 Da
Monoisotopic Mass: 1.1
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]+	179.10666	139.4
[M+Na]+	201.08860	145.5
[M-H]-	177.09210	141.2
[M+NH4]+	196.13320	158.6
[M+K]+	217.06254	143.1
[M+H-H2O]+	161.09664	133.5
[M+HCOO]-	223.09758	161.4
[M+CH3COO]-	237.11323	178.7
[M+Na-2H]-	199.07405	144.8
[M]+	178.09883	139.6
[M]-	178.09993	139.6

Literature stripe

literature stripe

Patent stripe

patents stripe