CID 54678486

Warfarin

Structural Information

Molecular Formula
C19H16O4
SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H16O4/c1-12(20)11-15(13-7-3-2-4-8-13)17-18(21)14-9-5-6-10-16(14)23-19(17)22/h2-10,15,21H,11H2,1H3
InChIKey
PJVWKTKQMONHTI-UHFFFAOYSA-N
Compound name
4-hydroxy-3-(3-oxo-1-phenylbutyl)chromen-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

27336
References

112562
Patents

308.10486 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.11214 169.2
[M+Na]+ 331.09408 184.6
[M+NH4]+ 326.13868 176.9
[M+K]+ 347.06802 177.9
[M-H]- 307.09758 174.6
[M+Na-2H]- 329.07953 176.7
[M]+ 308.10431 173.1
[M]- 308.10541 173.1
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