CID 100080

26735-66-0

Structural Information

Molecular Formula

C₁₈H₁₈O₂

SMILES

CC1CC(C(C(=O)O1)C2=CC=CC=C2)C3=CC=CC=C3

InChI

InChI=1S/C18H18O2/c1-13-12-16(14-8-4-2-5-9-14)17(18(19)20-13)15-10-6-3-7-11-15/h2-11,13,16-17H,12H2,1H3

InChIKey

OKRVHEHNCFHKNU-UHFFFAOYSA-N

Compound name

6-methyl-3,4-diphenyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 266.13068 Da
Monoisotopic Mass: 4.1
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]+	267.13796	161.4
[M+Na]+	289.11990	167.8
[M-H]-	265.12340	171.4
[M+NH4]+	284.16450	176.2
[M+K]+	305.09384	164.5
[M+H-H2O]+	249.12794	152.9
[M+HCOO]-	311.12888	181.2
[M+CH3COO]-	325.14453	173.3
[M+Na-2H]-	287.10535	165.4
[M]+	266.13013	158.8
[M]-	266.13123	158.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe