CID 54718618

Tecarfarin

Structural Information

Molecular Formula
C21H14F6O5
SMILES
CC(C(F)(F)F)(C(F)(F)F)OC(=O)C1=CC=C(C=C1)CC2=C(C3=CC=CC=C3OC2=O)O
InChI
InChI=1S/C21H14F6O5/c1-19(20(22,23)24,21(25,26)27)32-17(29)12-8-6-11(7-9-12)10-14-16(28)13-4-2-3-5-15(13)31-18(14)30/h2-9,28H,10H2,1H3
InChIKey
QFLNTQDOVCLQKW-UHFFFAOYSA-N
Compound name
(1,1,1,3,3,3-hexafluoro-2-methylpropan-2-yl) 4-[(4-hydroxy-2-oxochromen-3-yl)methyl]benzoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

10
References

161
Patents

460.07455 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.08183 202.6
[M+Na]+ 483.06377 207.9
[M+NH4]+ 478.10837 202.9
[M+K]+ 499.03771 204.5
[M-H]- 459.06727 197.0
[M+Na-2H]- 481.04922 202.5
[M]+ 460.07400 201.5
[M]- 460.07510 201.5
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