CID 54680692

Phenprocoumon

Structural Information

Molecular Formula

C₁₈H₁₆O₃

SMILES

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

InChI

InChI=1S/C18H16O3/c1-2-13(12-8-4-3-5-9-12)16-17(19)14-10-6-7-11-15(14)21-18(16)20/h3-11,13,19H,2H2,1H3

InChIKey

DQDAYGNAKTZFIW-UHFFFAOYSA-N

Compound name

4-hydroxy-3-(1-phenylpropyl)chromen-2-one

Related CIDs

2D Structure

compound 2d structure

9
Annotation Hits: 1184
References: 9442
Patents: 280.10995 Da
Monoisotopic Mass: 3.6
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]+	281.117226	163.1
[M+Na]+	303.099168	171.7
[M-H]-	279.102674	170.6
[M+NH4]+	298.143773	178.1
[M+K]+	319.073108	168.2
[M+H-H2O]+	263.107210	155.4
[M+HCOO]-	325.108151	183.3
[M+CH3COO]-	339.123801	175.3
[M+Na-2H]-	301.084616	169.1
[M]+	280.10940142	165.2
[M]-	280.11049858	165.2

Literature stripe

literature stripe

Patent stripe

patents stripe