CID 145864159

3-(2,2-difluoroethoxy)-5-(trifluoromethyl)benzoic acid

Structural Information

Molecular Formula
C10H7F5O3
SMILES
C1=C(C=C(C=C1C(F)(F)F)OCC(F)F)C(=O)O
InChI
InChI=1S/C10H7F5O3/c11-8(12)4-18-7-2-5(9(16)17)1-6(3-7)10(13,14)15/h1-3,8H,4H2,(H,16,17)
InChIKey
KDAQZLLOHBKPEG-UHFFFAOYSA-N
Compound name
3-(2,2-difluoroethoxy)-5-(trifluoromethyl)benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

270.03152 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.03880 149.9
[M+Na]+ 293.02074 158.7
[M-H]- 269.02424 146.1
[M+NH4]+ 288.06534 165.5
[M+K]+ 308.99468 155.9
[M+H-H2O]+ 253.02878 140.2
[M+HCOO]- 315.02972 164.5
[M+CH3COO]- 329.04537 194.6
[M+Na-2H]- 291.00619 151.1
[M]+ 270.03097 144.7
[M]- 270.03207 144.7
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

patents stripe