CID 3024709

1-pentanone, 3-hydroxy-1-phenyl-2,2,4-trimethyl-

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

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

InChI

InChI=1S/C14H20O2/c1-10(2)12(15)14(3,4)13(16)11-8-6-5-7-9-11/h5-10,12,15H,1-4H3

InChIKey

NTLHUUOZCDMCSK-UHFFFAOYSA-N

Compound name

3-hydroxy-2,2,4-trimethyl-1-phenylpentan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 220.14633 Da
Monoisotopic Mass: 3.2
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]+	221.153606	151.8
[M+Na]+	243.135548	156.6
[M-H]-	219.139054	153.7
[M+NH4]+	238.180153	169.4
[M+K]+	259.109488	155.0
[M+H-H2O]+	203.143590	146.4
[M+HCOO]-	265.144531	169.4
[M+CH3COO]-	279.160181	189.9
[M+Na-2H]-	241.120996	154.0
[M]+	220.14578142	151.5
[M]-	220.14687858	151.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.