CID 6454216

1-hexen-3-one, 2,5-dimethyl-5-phenyl-

Structural Information

Molecular Formula

C₁₄H₁₈O

SMILES

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

InChI

InChI=1S/C14H18O/c1-11(2)13(15)10-14(3,4)12-8-6-5-7-9-12/h5-9H,1,10H2,2-4H3

InChIKey

XYDMLNRJJZVUKP-UHFFFAOYSA-N

Compound name

2,5-dimethyl-5-phenylhex-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 91
Patents: 202.13577 Da
Monoisotopic Mass: 3.7
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]+	203.143046	146.6
[M+Na]+	225.124988	152.6
[M-H]-	201.128494	149.9
[M+NH4]+	220.169593	165.7
[M+K]+	241.098928	150.1
[M+H-H2O]+	185.133030	141.2
[M+HCOO]-	247.133971	166.7
[M+CH3COO]-	261.149621	188.7
[M+Na-2H]-	223.110436	150.6
[M]+	202.13522142	146.8
[M]-	202.13631858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe