CID 71363392

5-hydroxy-5-methyl-1-phenylhex-1-en-3-one

Structural Information

Molecular Formula

C₁₃H₁₆O₂

SMILES

CC(C)(CC(=O)C=CC1=CC=CC=C1)O

InChI

InChI=1S/C13H16O2/c1-13(2,15)10-12(14)9-8-11-6-4-3-5-7-11/h3-9,15H,10H2,1-2H3

InChIKey

MPCGUBFGSYDKRM-UHFFFAOYSA-N

Compound name

5-hydroxy-5-methyl-1-phenylhex-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 204.11504 Da
Monoisotopic Mass: 1.9
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]+	205.122316	147.0
[M+Na]+	227.104258	153.1
[M-H]-	203.107764	148.9
[M+NH4]+	222.148863	165.3
[M+K]+	243.078198	150.1
[M+H-H2O]+	187.112300	141.6
[M+HCOO]-	249.113241	167.1
[M+CH3COO]-	263.128891	183.5
[M+Na-2H]-	225.089706	152.1
[M]+	204.11449142	146.8
[M]-	204.11558858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.