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: 90
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]+	203.14305	148.5
[M+Na]+	225.12499	160.1
[M+NH4]+	220.16959	156.4
[M+K]+	241.09893	154.1
[M-H]-	201.12849	149.8
[M+Na-2H]-	223.11044	154.6
[M]+	202.13522	150.5
[M]-	202.13632	150.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe