CID 155970242

2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid

Structural Information

Molecular Formula
C9H4F6O2
SMILES
C1=C(C=C(C=C1C(F)(F)F)F)C(C(=O)O)(F)F
InChI
InChI=1S/C9H4F6O2/c10-6-2-4(8(11,12)7(16)17)1-5(3-6)9(13,14)15/h1-3H,(H,16,17)
InChIKey
RBAPACVKUFJQEI-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-[3-fluoro-5-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.01154 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.01882 144.8
[M+Na]+ 281.00076 154.9
[M-H]- 257.00426 140.2
[M+NH4]+ 276.04536 161.0
[M+K]+ 296.97470 151.3
[M+H-H2O]+ 241.00880 135.2
[M+HCOO]- 303.00974 157.9
[M+CH3COO]- 317.02539 192.1
[M+Na-2H]- 278.98621 148.0
[M]+ 258.01099 136.5
[M]- 258.01209 136.5
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.