Warfarin (C19H16O4)

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

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]+	309.112136	169.7
[M+Na]+	331.094078	177.5
[M-H]-	307.097584	177.0
[M+NH4]+	326.138683	183.2
[M+K]+	347.068018	174.5
[M+H-H2O]+	291.102120	161.7
[M+HCOO]-	353.103061	188.8
[M+CH3COO]-	367.118711	204.5
[M+Na-2H]-	329.079526	174.0
[M]+	308.10431142	172.2
[M]-	308.10540858	172.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

309.112136

169.7

[M+Na]+

331.094078

177.5

[M-H]-

307.097584

177.0

[M+NH4]+

326.138683

183.2

[M+K]+

347.068018

174.5

[M+H-H2O]+

291.102120

161.7

[M+HCOO]-

353.103061

188.8

[M+CH3COO]-

367.118711

204.5

[M+Na-2H]-

329.079526

174.0

[M]+

308.10431142

172.2

[M]-

308.10540858

172.2

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Warfarin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe