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

9565
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 163.1
[M+Na]+ 303.09917 171.7
[M-H]- 279.10267 170.6
[M+NH4]+ 298.14377 178.1
[M+K]+ 319.07311 168.2
[M+H-H2O]+ 263.10721 155.4
[M+HCOO]- 325.10815 183.3
[M+CH3COO]- 339.12380 175.3
[M+Na-2H]- 301.08462 169.1
[M]+ 280.10940 165.2
[M]- 280.11050 165.2
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