CID 82716142

3-(4-chloro-3-fluorophenoxy)propanoic acid

Structural Information

Molecular Formula
C9H8ClFO3
SMILES
C1=CC(=C(C=C1OCCC(=O)O)F)Cl
InChI
InChI=1S/C9H8ClFO3/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
MXWCSIQMIPQHNF-UHFFFAOYSA-N
Compound name
3-(4-chloro-3-fluorophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

218.0146 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 219.021876 139.0
[M+Na]+ 241.003818 148.6
[M-H]- 217.007324 140.5
[M+NH4]+ 236.048423 158.0
[M+K]+ 256.977758 144.9
[M+H-H2O]+ 201.011860 133.8
[M+HCOO]- 263.012801 156.5
[M+CH3COO]- 277.028451 183.5
[M+Na-2H]- 238.989266 143.3
[M]+ 218.01405142 141.8
[M]- 218.01514858 141.8
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

No patent data available for this compound.