CID 54684422

Dehydrowarfarin

Structural Information

Molecular Formula
C19H14O4
SMILES
CC(=O)/C=C(\C1=CC=CC=C1)/C2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C19H14O4/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/h2-11,21H,1H3/b15-11+
InChIKey
SWIPQYPHTPMNLK-RVDMUPIBSA-N
Compound name
4-hydroxy-3-[(E)-3-oxo-1-phenylbut-1-enyl]chromen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

10
Patents

306.0892 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 307.096476 168.6
[M+Na]+ 329.078418 176.9
[M-H]- 305.081924 176.0
[M+NH4]+ 324.123023 182.2
[M+K]+ 345.052358 173.2
[M+H-H2O]+ 289.086460 160.7
[M+HCOO]- 351.087401 188.0
[M+CH3COO]- 365.103051 203.2
[M+Na-2H]- 327.063866 173.0
[M]+ 306.08865142 170.4
[M]- 306.08974858 170.4
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