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]+ 259.018816 144.8
[M+Na]+ 281.000758 154.9
[M-H]- 257.004264 140.2
[M+NH4]+ 276.045363 161.0
[M+K]+ 296.974698 151.3
[M+H-H2O]+ 241.008800 135.2
[M+HCOO]- 303.009741 157.9
[M+CH3COO]- 317.025391 192.1
[M+Na-2H]- 278.986206 148.0
[M]+ 258.01099142 136.5
[M]- 258.01208858 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.