CID 28740324

2,2-difluoro-2-(3-fluorophenyl)acetic acid

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

44
Patents

190.02417 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.03145 132.3
[M+Na]+ 213.01339 141.2
[M-H]- 189.01689 131.2
[M+NH4]+ 208.05799 151.2
[M+K]+ 228.98733 138.7
[M+H-H2O]+ 173.02143 125.0
[M+HCOO]- 235.02237 150.6
[M+CH3COO]- 249.03802 179.4
[M+Na-2H]- 210.99884 137.6
[M]+ 190.02362 127.8
[M]- 190.02472 127.8
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

patents stripe