CID 16789554

3-(2-bromo-4-fluorophenoxy)propanoic acid

Structural Information

Molecular Formula
C9H8BrFO3
SMILES
C1=CC(=C(C=C1F)Br)OCCC(=O)O
InChI
InChI=1S/C9H8BrFO3/c10-7-5-6(11)1-2-8(7)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)
InChIKey
GZWVYSUVQUHCRU-UHFFFAOYSA-N
Compound name
3-(2-bromo-4-fluorophenoxy)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

261.96408 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 262.97136 146.1
[M+Na]+ 284.95330 157.7
[M-H]- 260.95680 150.1
[M+NH4]+ 279.99790 165.9
[M+K]+ 300.92724 146.7
[M+H-H2O]+ 244.96134 145.3
[M+HCOO]- 306.96228 165.4
[M+CH3COO]- 320.97793 189.8
[M+Na-2H]- 282.93875 151.5
[M]+ 261.96353 165.1
[M]- 261.96463 165.1
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.