CID 5705661

Xenipentone

Structural Information

Molecular Formula

C₁₇H₁₆O

SMILES

C/C(=C\C(=O)C)/C1=CC=C(C=C1)C2=CC=CC=C2

InChI

InChI=1S/C17H16O/c1-13(12-14(2)18)15-8-10-17(11-9-15)16-6-4-3-5-7-16/h3-12H,1-2H3/b13-12+

InChIKey

AAOLGDRTKZMLIG-OUKQBFOZSA-N

Compound name

(E)-4-(4-phenylphenyl)pent-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 41
Patents: 236.12012 Da
Monoisotopic Mass: 4.3
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]+	237.127396	154.5
[M+Na]+	259.109338	160.9
[M-H]-	235.112844	160.9
[M+NH4]+	254.153943	171.9
[M+K]+	275.083278	156.6
[M+H-H2O]+	219.117380	147.2
[M+HCOO]-	281.118321	176.5
[M+CH3COO]-	295.133971	193.6
[M+Na-2H]-	257.094786	157.9
[M]+	236.11957142	153.7
[M]-	236.12066858	153.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe