CID 54704412

4'-hydroxyphenprocoumon

Structural Information

Molecular Formula

C₁₈H₁₆O₄

SMILES

CCC(C1=CC=C(C=C1)O)C2=C(C3=CC=CC=C3OC2=O)O

InChI

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

InChIKey

ZPNYHQZRGWFLST-UHFFFAOYSA-N

Compound name

4-hydroxy-3-[1-(4-hydroxyphenyl)propyl]chromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 11
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	175.4
[M-H]-	295.09758	173.0
[M+NH4]+	314.13868	180.4
[M+K]+	335.06802	171.9
[M+H-H2O]+	279.10212	159.0
[M+HCOO]-	341.10306	185.3
[M+CH3COO]-	355.11871	200.3
[M+Na-2H]-	317.07953	171.5
[M]+	296.10431	168.8
[M]-	296.10541	168.8

Literature stripe

literature stripe

Patent stripe

patents stripe