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
10
Annotation Hits

27444
References

170913
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 169.7
[M+Na]+ 331.09408 177.5
[M-H]- 307.09758 177.0
[M+NH4]+ 326.13868 183.2
[M+K]+ 347.06802 174.5
[M+H-H2O]+ 291.10212 161.7
[M+HCOO]- 353.10306 188.8
[M+CH3COO]- 367.11871 204.5
[M+Na-2H]- 329.07953 174.0
[M]+ 308.10431 172.2
[M]- 308.10541 172.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.