CID 54676038

Dicumarol

Structural Information

Molecular Formula
C19H12O6
SMILES
C1=CC=C2C(=C1)C(=C(C(=O)O2)CC3=C(C4=CC=CC=C4OC3=O)O)O
InChI
InChI=1S/C19H12O6/c20-16-10-5-1-3-7-14(10)24-18(22)12(16)9-13-17(21)11-6-2-4-8-15(11)25-19(13)23/h1-8,20-21H,9H2
InChIKey
DOBMPNYZJYQDGZ-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[(4-hydroxy-2-oxochromen-3-yl)methyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
9
Annotation Hits

2325
References

18171
Patents

336.0634 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.07068 173.6
[M+Na]+ 359.05262 186.3
[M-H]- 335.05612 182.9
[M+NH4]+ 354.09722 185.6
[M+K]+ 375.02656 183.7
[M+H-H2O]+ 319.06066 164.9
[M+HCOO]- 381.06160 193.3
[M+CH3COO]- 395.07725 186.3
[M+Na-2H]- 357.03807 182.1
[M]+ 336.06285 180.4
[M]- 336.06395 180.4
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