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]+ 219.02188 139.0
[M+Na]+ 241.00382 148.6
[M-H]- 217.00732 140.5
[M+NH4]+ 236.04842 158.0
[M+K]+ 256.97776 144.9
[M+H-H2O]+ 201.01186 133.8
[M+HCOO]- 263.01280 156.5
[M+CH3COO]- 277.02845 183.5
[M+Na-2H]- 238.98927 143.3
[M]+ 218.01405 141.8
[M]- 218.01515 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.