CID 28740327

2-(3-chlorophenyl)-2,2-difluoroacetic acid

Structural Information

Molecular Formula
C8H5ClF2O2
SMILES
C1=CC(=CC(=C1)Cl)C(C(=O)O)(F)F
InChI
InChI=1S/C8H5ClF2O2/c9-6-3-1-2-5(4-6)8(10,11)7(12)13/h1-4H,(H,12,13)
InChIKey
RVWPKAZAYUYMND-UHFFFAOYSA-N
Compound name
2-(3-chlorophenyl)-2,2-difluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

130
Patents

205.99461 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 207.001886 134.3
[M+Na]+ 228.983828 143.9
[M-H]- 204.987334 134.5
[M+NH4]+ 224.028433 153.5
[M+K]+ 244.957768 139.8
[M+H-H2O]+ 188.991870 128.7
[M+HCOO]- 250.992811 149.2
[M+CH3COO]- 265.008461 180.4
[M+Na-2H]- 226.969276 139.9
[M]+ 205.99406142 133.2
[M]- 205.99515858 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

No literature data available for this compound.

Patent stripe

patents stripe