CID 45792329

3,5-bis(2,2,2-trifluoroethoxy)benzoic acid

Structural Information

Molecular Formula
C11H8F6O4
SMILES
C1=C(C=C(C=C1OCC(F)(F)F)OCC(F)(F)F)C(=O)O
InChI
InChI=1S/C11H8F6O4/c12-10(13,14)4-20-7-1-6(9(18)19)2-8(3-7)21-5-11(15,16)17/h1-3H,4-5H2,(H,18,19)
InChIKey
TZVBKGSAPRNFGX-UHFFFAOYSA-N
Compound name
3,5-bis(2,2,2-trifluoroethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

318.03268 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.03996 160.6
[M+Na]+ 341.02190 169.6
[M-H]- 317.02540 155.5
[M+NH4]+ 336.06650 174.3
[M+K]+ 356.99584 166.8
[M+H-H2O]+ 301.02994 150.1
[M+HCOO]- 363.03088 173.4
[M+CH3COO]- 377.04653 201.5
[M+Na-2H]- 339.00735 163.0
[M]+ 318.03213 155.8
[M]- 318.03323 155.8
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

patents stripe