CID 510644

2-furanbutanoic acid, 5-[3,5-bis(trifluoromethyl)phenyl]-a,g-dioxo-

Structural Information

Molecular Formula
C16H8F6O5
SMILES
C1=C(OC(=C1)C(=O)CC(=O)C(=O)O)C2=CC(=CC(=C2)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C16H8F6O5/c17-15(18,19)8-3-7(4-9(5-8)16(20,21)22)12-1-2-13(27-12)10(23)6-11(24)14(25)26/h1-5H,6H2,(H,25,26)
InChIKey
SFWVNRPSEOJOBR-UHFFFAOYSA-N
Compound name
4-[5-[3,5-bis(trifluoromethyl)phenyl]furan-2-yl]-2,4-dioxobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

394.0276 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.03488 177.5
[M+Na]+ 417.01682 186.3
[M-H]- 393.02032 176.7
[M+NH4]+ 412.06142 188.2
[M+K]+ 432.99076 183.6
[M+H-H2O]+ 377.02486 167.1
[M+HCOO]- 439.02580 188.6
[M+CH3COO]- 453.04145 215.6
[M+Na-2H]- 415.00227 176.2
[M]+ 394.02705 172.9
[M]- 394.02815 172.9
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.