CID 79357675

Akos017911022

Structural Information

Molecular Formula
C8H6BrFO3
SMILES
C1=CC(=CC(=C1)Br)OC(C(=O)O)F
InChI
InChI=1S/C8H6BrFO3/c9-5-2-1-3-6(4-5)13-7(10)8(11)12/h1-4,7H,(H,11,12)
InChIKey
BHWBPKULRFZQBN-UHFFFAOYSA-N
Compound name
2-(3-bromophenoxy)-2-fluoroacetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

247.94843 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.95571 142.7
[M+Na]+ 270.93765 153.5
[M-H]- 246.94115 146.5
[M+NH4]+ 265.98225 162.6
[M+K]+ 286.91159 143.2
[M+H-H2O]+ 230.94569 142.0
[M+HCOO]- 292.94663 161.3
[M+CH3COO]- 306.96228 186.7
[M+Na-2H]- 268.92310 147.9
[M]+ 247.94788 160.4
[M]- 247.94898 160.4
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.