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

1
Annotation Hits: 1
References: 4
Patents: 306.0892 Da
Monoisotopic Mass: 3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	307.09648	168.6
[M+Na]+	329.07842	176.9
[M-H]-	305.08192	176.0
[M+NH4]+	324.12302	182.2
[M+K]+	345.05236	173.2
[M+H-H2O]+	289.08646	160.7
[M+HCOO]-	351.08740	188.0
[M+CH3COO]-	365.10305	203.2
[M+Na-2H]-	327.06387	173.0
[M]+	306.08865	170.4
[M]-	306.08975	170.4

Literature stripe

literature stripe

Patent stripe

patents stripe