CID 62926

Warfarin acetate

Structural Information

Molecular Formula
C21H18O5
SMILES
CC(=O)CC(C1=CC=CC=C1)C2=C(C3=CC=CC=C3OC2=O)OC(=O)C
InChI
InChI=1S/C21H18O5/c1-13(22)12-17(15-8-4-3-5-9-15)19-20(25-14(2)23)16-10-6-7-11-18(16)26-21(19)24/h3-11,17H,12H2,1-2H3
InChIKey
AZJMOTKZYSVMRV-UHFFFAOYSA-N
Compound name
[2-oxo-3-(3-oxo-1-phenylbutyl)chromen-4-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

350.11542 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.122696 180.5
[M+Na]+ 373.104638 187.6
[M-H]- 349.108144 188.8
[M+NH4]+ 368.149243 192.6
[M+K]+ 389.078578 185.7
[M+H-H2O]+ 333.112680 171.7
[M+HCOO]- 395.113621 199.7
[M+CH3COO]- 409.129271 214.5
[M+Na-2H]- 371.090086 183.1
[M]+ 350.11487142 185.5
[M]- 350.11596858 185.5
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

patents stripe