CID 386272

Nsc678029

Structural Information

Molecular Formula

C₁₇H₁₂O₄

SMILES

C1=CC=C(C=C1)C(=O)COC2=CC(=O)OC3=CC=CC=C32

InChI

InChI=1S/C17H12O4/c18-14(12-6-2-1-3-7-12)11-20-16-10-17(19)21-15-9-5-4-8-13(15)16/h1-10H,11H2

InChIKey

SNHRPWBRXQFXNV-UHFFFAOYSA-N

Compound name

4-phenacyloxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 2
Patents: 280.07355 Da
Monoisotopic Mass: 3.0
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]+	281.080826	160.1
[M+Na]+	303.062768	168.8
[M-H]-	279.066274	168.7
[M+NH4]+	298.107373	175.3
[M+K]+	319.036708	166.3
[M+H-H2O]+	263.070810	151.9
[M+HCOO]-	325.071751	182.5
[M+CH3COO]-	339.087401	198.8
[M+Na-2H]-	301.048216	167.9
[M]+	280.07300142	164.0
[M]-	280.07409858	164.0

Literature stripe

literature stripe

Patent stripe

patents stripe