CID 62801817

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

Structural Information

Molecular Formula
C9H5F5O2
SMILES
C1=CC=C(C(=C1)C(C(=O)O)(F)F)C(F)(F)F
InChI
InChI=1S/C9H5F5O2/c10-8(11,7(15)16)5-3-1-2-4-6(5)9(12,13)14/h1-4H,(H,15,16)
InChIKey
XXGYJZCVWVRSGB-UHFFFAOYSA-N
Compound name
2,2-difluoro-2-[2-(trifluoromethyl)phenyl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

240.02097 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.02825 142.4
[M+Na]+ 263.01019 151.5
[M-H]- 239.01369 138.7
[M+NH4]+ 258.05479 159.2
[M+K]+ 278.98413 148.3
[M+H-H2O]+ 223.01823 133.5
[M+HCOO]- 285.01917 156.6
[M+CH3COO]- 299.03482 188.0
[M+Na-2H]- 260.99564 146.8
[M]+ 240.02042 135.0
[M]- 240.02152 135.0
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