CID 9905588

Schembl3050501

Structural Information

Molecular Formula

C₁₉H₁₆O₄

SMILES

CC(=O)CC(C1C(=O)C2=CC=CC=C2OC1=O)C3=CC=CC=C3

InChI

InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,17H,11H2,1H3

InChIKey

FQEPJUOLUDFINX-UHFFFAOYSA-N

Compound name

3-(3-oxo-1-phenylbutyl)chromene-2,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
Patents: 308.10486 Da
Monoisotopic Mass: 2.8
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]+	309.112136	169.4
[M+Na]+	331.094078	175.9
[M-H]-	307.097584	177.2
[M+NH4]+	326.138683	183.3
[M+K]+	347.068018	173.4
[M+H-H2O]+	291.102120	161.2
[M+HCOO]-	353.103061	187.3
[M+CH3COO]-	367.118711	206.8
[M+Na-2H]-	329.079526	172.3
[M]+	308.10431142	170.1
[M]-	308.10540858	170.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.