CID 139022402

2229519-71-3

Structural Information

Molecular Formula
C10H8ClF3O2
SMILES
C1=CC(=C(C=C1F)Cl)C(CC(=O)O)C(F)F
InChI
InChI=1S/C10H8ClF3O2/c11-8-3-5(12)1-2-6(8)7(10(13)14)4-9(15)16/h1-3,7,10H,4H2,(H,15,16)
InChIKey
PVTZAEIUZLGPGN-UHFFFAOYSA-N
Compound name
3-(2-chloro-4-fluorophenyl)-4,4-difluorobutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

252.0165 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.023776 144.8
[M+Na]+ 275.005718 153.7
[M-H]- 251.009224 143.5
[M+NH4]+ 270.050323 162.2
[M+K]+ 290.979658 149.2
[M+H-H2O]+ 235.013760 137.9
[M+HCOO]- 297.014701 157.7
[M+CH3COO]- 311.030351 191.8
[M+Na-2H]- 272.991166 145.0
[M]+ 252.01595142 143.0
[M]- 252.01704858 143.0
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

No patent data available for this compound.