CID 510661

2,4-dioxo-4-[2-(trifluoromethyl)phenyl]butanoic acid

Structural Information

Molecular Formula
C11H7F3O4
SMILES
C1=CC=C(C(=C1)C(=O)CC(=O)C(=O)O)C(F)(F)F
InChI
InChI=1S/C11H7F3O4/c12-11(13,14)7-4-2-1-3-6(7)8(15)5-9(16)10(17)18/h1-4H,5H2,(H,17,18)
InChIKey
FRWVUMXUFNVNLO-UHFFFAOYSA-N
Compound name
2,4-dioxo-4-[2-(trifluoromethyl)phenyl]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

260.02963 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.03691 148.8
[M+Na]+ 283.01885 156.4
[M-H]- 259.02235 147.4
[M+NH4]+ 278.06345 164.5
[M+K]+ 298.99279 154.2
[M+H-H2O]+ 243.02689 140.9
[M+HCOO]- 305.02783 165.0
[M+CH3COO]- 319.04348 191.9
[M+Na-2H]- 281.00430 150.4
[M]+ 260.02908 145.6
[M]- 260.03018 145.6
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