CID 10662427

Chembl129342

Structural Information

Molecular Formula

C₂₀H₁₈O₃

SMILES

C1CCC(=O)/C(=C/C2=CC=C(C=C2)OC(=O)C3=CC=CC=C3)/C1

InChI

InChI=1S/C20H18O3/c21-19-9-5-4-8-17(19)14-15-10-12-18(13-11-15)23-20(22)16-6-2-1-3-7-16/h1-3,6-7,10-14H,4-5,8-9H2/b17-14+

InChIKey

WXBZKFIRSGJCHL-SAPNQHFASA-N

Compound name

[4-[(E)-(2-oxocyclohexylidene)methyl]phenyl] benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 306.12558 Da
Monoisotopic Mass: 4.4
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]+	307.132856	171.9
[M+Na]+	329.114798	176.4
[M-H]-	305.118304	180.5
[M+NH4]+	324.159403	185.6
[M+K]+	345.088738	171.6
[M+H-H2O]+	289.122840	162.7
[M+HCOO]-	351.123781	191.4
[M+CH3COO]-	365.139431	202.7
[M+Na-2H]-	327.100246	173.5
[M]+	306.12503142	168.1
[M]-	306.12612858	168.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.