CID 6438113

4-hexen-2-one, 5-phenyl-

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

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

InChI

InChI=1S/C12H14O/c1-10(8-9-11(2)13)12-6-4-3-5-7-12/h3-8H,9H2,1-2H3/b10-8-

InChIKey

LZVVXQDWHWOTMR-NTMALXAHSA-N

Compound name

(Z)-5-phenylhex-4-en-2-one

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 4
Patents: 174.10446 Da
Monoisotopic Mass: 2.8
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]+	175.111736	138.8
[M+Na]+	197.093678	145.2
[M-H]-	173.097184	142.2
[M+NH4]+	192.138283	159.0
[M+K]+	213.067618	142.8
[M+H-H2O]+	157.101720	133.1
[M+HCOO]-	219.102661	161.1
[M+CH3COO]-	233.118311	181.7
[M+Na-2H]-	195.079126	143.1
[M]+	174.10391142	138.6
[M]-	174.10500858	138.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe