CID 91658511

Ethyl 4-(difluoromethyl)-3-fluorobenzoate

Structural Information

Molecular Formula
C10H9F3O2
SMILES
CCOC(=O)C1=CC(=C(C=C1)C(F)F)F
InChI
InChI=1S/C10H9F3O2/c1-2-15-10(14)6-3-4-7(9(12)13)8(11)5-6/h3-5,9H,2H2,1H3
InChIKey
AZVATHSVUMTIIV-UHFFFAOYSA-N
Compound name
ethyl 4-(difluoromethyl)-3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.05547 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.062746 141.1
[M+Na]+ 241.044688 149.9
[M-H]- 217.048194 141.2
[M+NH4]+ 236.089293 159.8
[M+K]+ 257.018628 147.9
[M+H-H2O]+ 201.052730 132.8
[M+HCOO]- 263.053671 160.8
[M+CH3COO]- 277.069321 189.1
[M+Na-2H]- 239.030136 143.2
[M]+ 218.05492142 139.5
[M]- 218.05601858 139.5
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.