CID 2774215

3,3-difluoro-2-oxo-3-phenylpropanoic acid

Structural Information

Molecular Formula
C9H6F2O3
SMILES
C1=CC=C(C=C1)C(C(=O)C(=O)O)(F)F
InChI
InChI=1S/C9H6F2O3/c10-9(11,7(12)8(13)14)6-4-2-1-3-5-6/h1-5H,(H,13,14)
InChIKey
BCWAMQRCRFANMW-UHFFFAOYSA-N
Compound name
3,3-difluoro-2-oxo-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

200.0285 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.03578 136.4
[M+Na]+ 223.01772 143.8
[M-H]- 199.02122 136.2
[M+NH4]+ 218.06232 154.4
[M+K]+ 238.99166 141.9
[M+H-H2O]+ 183.02576 129.5
[M+HCOO]- 245.02670 154.8
[M+CH3COO]- 259.04235 180.4
[M+Na-2H]- 221.00317 141.3
[M]+ 200.02795 133.2
[M]- 200.02905 133.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.