CID 54697550

8-hydroxywarfarin

Structural Information

Molecular Formula
C19H16O5
SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=C(C(=CC=C3)O)OC2=O)O
InChI
InChI=1S/C19H16O5/c1-11(20)10-14(12-6-3-2-4-7-12)16-17(22)13-8-5-9-15(21)18(13)24-19(16)23/h2-9,14,21-22H,10H2,1H3
InChIKey
BHBOXPNWDGYJNB-UHFFFAOYSA-N
Compound name
4,8-dihydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

11
Patents

324.09976 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 325.10704 172.8
[M+Na]+ 347.08898 187.5
[M+NH4]+ 342.13358 179.5
[M+K]+ 363.06292 181.8
[M-H]- 323.09248 177.2
[M+Na-2H]- 345.07443 179.0
[M]+ 324.09921 176.2
[M]- 324.10031 176.2
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