CID 2736078

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

Structural Information

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

2D Structure

compound 2d structure
2
Annotation Hits

0
References

139
Patents

318.03268 Da
Monoisotopic Mass

3.5
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

literature stripe

Patent stripe

patents stripe