CID 100079

75115-73-0

Structural Information

Molecular Formula

C₁₈H₁₇ClO₂

SMILES

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

InChI

InChI=1S/C18H17ClO2/c1-12-11-16(13-7-9-15(19)10-8-13)17(18(20)21-12)14-5-3-2-4-6-14/h2-10,12,16-17H,11H2,1H3

InChIKey

QSAFSJAOPPHPTK-UHFFFAOYSA-N

Compound name

4-(4-chlorophenyl)-6-methyl-3-phenyloxan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 300.0917 Da
Monoisotopic Mass: 4.7
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]+	301.09898	169.1
[M+Na]+	323.08092	177.2
[M-H]-	299.08442	179.2
[M+NH4]+	318.12552	183.7
[M+K]+	339.05486	172.3
[M+H-H2O]+	283.08896	161.3
[M+HCOO]-	345.08990	184.3
[M+CH3COO]-	359.10555	180.9
[M+Na-2H]-	321.06637	171.7
[M]+	300.09115	169.3
[M]-	300.09225	169.3

Literature stripe

literature stripe

Patent stripe

patents stripe