CID 125493054

2-(difluoromethyl)-4-fluorobenzoic acid

Structural Information

Molecular Formula
C8H5F3O2
SMILES
C1=CC(=C(C=C1F)C(F)F)C(=O)O
InChI
InChI=1S/C8H5F3O2/c9-4-1-2-5(8(12)13)6(3-4)7(10)11/h1-3,7H,(H,12,13)
InChIKey
UQSPLNDMSGHVAT-UHFFFAOYSA-N
Compound name
2-(difluoromethyl)-4-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

190.02417 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.031446 131.9
[M+Na]+ 213.013388 141.1
[M-H]- 189.016894 130.9
[M+NH4]+ 208.057993 150.9
[M+K]+ 228.987328 138.6
[M+H-H2O]+ 173.021430 124.3
[M+HCOO]- 235.022371 150.8
[M+CH3COO]- 249.038021 181.1
[M+Na-2H]- 210.998836 134.6
[M]+ 190.02362142 127.7
[M]- 190.02471858 127.7
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