CID 21951878

Methyl 4-bromo-3-fluorobenzoate

Structural Information

Molecular Formula
C8H6BrFO2
SMILES
COC(=O)C1=CC(=C(C=C1)Br)F
InChI
InChI=1S/C8H6BrFO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,1H3
InChIKey
WDAFDKXHLVMFKA-UHFFFAOYSA-N
Compound name
methyl 4-bromo-3-fluorobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

584
Patents

231.95352 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 232.960796 137.9
[M+Na]+ 254.942738 150.6
[M-H]- 230.946244 143.5
[M+NH4]+ 249.987343 159.7
[M+K]+ 270.916678 140.3
[M+H-H2O]+ 214.950780 137.5
[M+HCOO]- 276.951721 158.8
[M+CH3COO]- 290.967371 186.9
[M+Na-2H]- 252.928186 144.4
[M]+ 231.95297142 157.0
[M]- 231.95406858 157.0
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

patents stripe