CID 3016921

3-(phenylmethylene)-2-octanone

Structural Information

Molecular Formula

C₁₅H₂₀O

SMILES

CCCCCC(=CC1=CC=CC=C1)C(=O)C

InChI

InChI=1S/C15H20O/c1-3-4-6-11-15(13(2)16)12-14-9-7-5-8-10-14/h5,7-10,12H,3-4,6,11H2,1-2H3

InChIKey

AEKMJNFNQGGLDT-UHFFFAOYSA-N

Compound name

3-benzylideneoctan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 216.15141 Da
Monoisotopic Mass: 4.5
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]+	217.15869	153.0
[M+Na]+	239.14063	158.1
[M-H]-	215.14413	155.8
[M+NH4]+	234.18523	171.4
[M+K]+	255.11457	154.9
[M+H-H2O]+	199.14867	146.6
[M+HCOO]-	261.14961	174.3
[M+CH3COO]-	275.16526	190.8
[M+Na-2H]-	237.12608	155.6
[M]+	216.15086	153.8
[M]-	216.15196	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe