CID 167739880

2-(difluoromethoxy)-5-(trifluoromethoxy)benzoic acid

Structural Information

Molecular Formula
C9H5F5O4
SMILES
C1=CC(=C(C=C1OC(F)(F)F)C(=O)O)OC(F)F
InChI
InChI=1S/C9H5F5O4/c10-8(11)17-6-2-1-4(18-9(12,13)14)3-5(6)7(15)16/h1-3,8H,(H,15,16)
InChIKey
SEOCZXHBPWKERB-UHFFFAOYSA-N
Compound name
2-(difluoromethoxy)-5-(trifluoromethoxy)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

272.0108 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.01808 147.9
[M+Na]+ 295.00002 157.0
[M-H]- 271.00352 144.2
[M+NH4]+ 290.04462 163.4
[M+K]+ 310.97396 155.0
[M+H-H2O]+ 255.00806 138.2
[M+HCOO]- 317.00900 163.1
[M+CH3COO]- 331.02465 193.7
[M+Na-2H]- 292.98547 149.7
[M]+ 272.01025 143.8
[M]- 272.01135 143.8
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

No patent data available for this compound.