CID 54675952

Brn 1336075

Structural Information

Molecular Formula
C21H12F6O5
SMILES
COC(=O)/C(=C/1\C(=C(C(=O)O1)C2=CC(=CC=C2)C(F)(F)F)O)/C3=CC(=CC=C3)C(F)(F)F
InChI
InChI=1S/C21H12F6O5/c1-31-18(29)15(11-5-3-7-13(9-11)21(25,26)27)17-16(28)14(19(30)32-17)10-4-2-6-12(8-10)20(22,23)24/h2-9,28H,1H3/b17-15+
InChIKey
IJNDSTBCRMUBDX-BMRADRMJSA-N
Compound name
methyl (2E)-2-[3-hydroxy-5-oxo-4-[3-(trifluoromethyl)phenyl]furan-2-ylidene]-2-[3-(trifluoromethyl)phenyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.0589 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.06618 198.1
[M+Na]+ 481.04812 207.1
[M-H]- 457.05162 200.5
[M+NH4]+ 476.09272 206.3
[M+K]+ 497.02206 202.8
[M+H-H2O]+ 441.05616 186.4
[M+HCOO]- 503.05710 208.2
[M+CH3COO]- 517.07275 227.1
[M+Na-2H]- 479.03357 195.1
[M]+ 458.05835 192.8
[M]- 458.05945 192.8
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

No patent data available for this compound.