CID 69365338

2,2-difluoro-3-phenylpropanoic acid

Structural Information

Molecular Formula
C9H8F2O2
SMILES
C1=CC=C(C=C1)CC(C(=O)O)(F)F
InChI
InChI=1S/C9H8F2O2/c10-9(11,8(12)13)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,12,13)
InChIKey
WHXXGJROBAJWOW-UHFFFAOYSA-N
Compound name
2,2-difluoro-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

19
Patents

186.04924 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 187.056516 135.0
[M+Na]+ 209.038458 142.5
[M-H]- 185.041964 134.7
[M+NH4]+ 204.083063 153.9
[M+K]+ 225.012398 140.1
[M+H-H2O]+ 169.046500 128.2
[M+HCOO]- 231.047441 154.1
[M+CH3COO]- 245.063091 178.4
[M+Na-2H]- 207.023906 141.0
[M]+ 186.04869142 131.8
[M]- 186.04978858 131.8
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