CID 3016921

54951-59-6

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

2
Annotation Hits: 0
References: 6
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]+	217.158686	153.0
[M+Na]+	239.140628	158.1
[M-H]-	215.144134	155.8
[M+NH4]+	234.185233	171.4
[M+K]+	255.114568	154.9
[M+H-H2O]+	199.148670	146.6
[M+HCOO]-	261.149611	174.3
[M+CH3COO]-	275.165261	190.8
[M+Na-2H]-	237.126076	155.6
[M]+	216.15086142	153.8
[M]-	216.15195858	153.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe