CID 28605089

4-(4-bromophenoxy)-3-fluorobenzoic acid

Structural Information

Molecular Formula
C13H8BrFO3
SMILES
C1=CC(=CC=C1OC2=C(C=C(C=C2)C(=O)O)F)Br
InChI
InChI=1S/C13H8BrFO3/c14-9-2-4-10(5-3-9)18-12-6-1-8(13(16)17)7-11(12)15/h1-7H,(H,16,17)
InChIKey
VQKWHIRWRKGTBD-UHFFFAOYSA-N
Compound name
4-(4-bromophenoxy)-3-fluorobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

309.96408 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.97136 158.5
[M+Na]+ 332.95330 170.2
[M-H]- 308.95680 165.7
[M+NH4]+ 327.99790 176.3
[M+K]+ 348.92724 158.6
[M+H-H2O]+ 292.96134 156.9
[M+HCOO]- 354.96228 177.9
[M+CH3COO]- 368.97793 198.2
[M+Na-2H]- 330.93875 163.4
[M]+ 309.96353 176.9
[M]- 309.96463 176.9
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.