CID 71384119

2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]benzoic acid

Structural Information

Molecular Formula
C11H5F7O3
SMILES
C1=CC=C(C(=C1)C(=O)C(C(F)(F)F)(C(F)(F)F)F)C(=O)O
InChI
InChI=1S/C11H5F7O3/c12-9(10(13,14)15,11(16,17)18)7(19)5-3-1-2-4-6(5)8(20)21/h1-4H,(H,20,21)
InChIKey
GPGRAXQFFNNFQC-UHFFFAOYSA-N
Compound name
2-[2,3,3,3-tetrafluoro-2-(trifluoromethyl)propanoyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

318.0127 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.01998 157.6
[M+Na]+ 341.00192 166.3
[M-H]- 317.00542 151.4
[M+NH4]+ 336.04652 170.9
[M+K]+ 356.97586 162.9
[M+H-H2O]+ 301.00996 147.1
[M+HCOO]- 363.01090 166.8
[M+CH3COO]- 377.02655 201.6
[M+Na-2H]- 338.98737 159.9
[M]+ 318.01215 147.7
[M]- 318.01325 147.7
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.