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
8
Annotation Hits

1164
References

9304
Patents

280.10995 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 281.11723 162.9
[M+Na]+ 303.09917 179.4
[M+NH4]+ 298.14377 171.7
[M+K]+ 319.07311 171.5
[M-H]- 279.10267 169.3
[M+Na-2H]- 301.08462 171.6
[M]+ 280.10940 167.3
[M]- 280.11050 167.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe