CID 5368427

6-phenylhex-3-en-2-one

Structural Information

Molecular Formula

C₁₂H₁₄O

SMILES

CC(=O)/C=C/CCC1=CC=CC=C1

InChI

InChI=1S/C12H14O/c1-11(13)7-5-6-10-12-8-3-2-4-9-12/h2-5,7-9H,6,10H2,1H3/b7-5+

InChIKey

PHEPHOADHFLZJS-FNORWQNLSA-N

Compound name

(E)-6-phenylhex-3-en-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 46
Patents: 174.10446 Da
Monoisotopic Mass: 2.6
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]+	175.11174	139.9
[M+Na]+	197.09368	152.7
[M+NH4]+	192.13828	148.5
[M+K]+	213.06762	145.0
[M-H]-	173.09718	142.1
[M+Na-2H]-	195.07913	147.0
[M]+	174.10391	142.3
[M]-	174.10501	142.3

Literature stripe

literature stripe

Patent stripe

patents stripe