CID 54681539

7-hydroxyphenprocoumon

Structural Information

Molecular Formula

C₁₈H₁₆O₄

SMILES

CCC(C1=CC=CC=C1)C2=C(C3=C(C=C(C=C3)O)OC2=O)O

InChI

InChI=1S/C18H16O4/c1-2-13(11-6-4-3-5-7-11)16-17(20)14-9-8-12(19)10-15(14)22-18(16)21/h3-10,13,19-20H,2H2,1H3

InChIKey

HBAPGROFUGJSGR-UHFFFAOYSA-N

Compound name

4,7-dihydroxy-3-(1-phenylpropyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 17
Patents: 296.10486 Da
Monoisotopic Mass: 3.3
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]+	297.11214	166.6
[M+Na]+	319.09408	182.4
[M+NH4]+	314.13868	174.5
[M+K]+	335.06802	175.6
[M-H]-	295.09758	172.0
[M+Na-2H]-	317.07953	173.9
[M]+	296.10431	170.6
[M]-	296.10541	170.6

Literature stripe

literature stripe

Patent stripe

patents stripe