CID 43449026

Methyl 5-bromo-2-fluoro-3-nitrobenzoate

Structural Information

Molecular Formula
C8H5BrFNO4
SMILES
COC(=O)C1=C(C(=CC(=C1)Br)[N+](=O)[O-])F
InChI
InChI=1S/C8H5BrFNO4/c1-15-8(12)5-2-4(9)3-6(7(5)10)11(13)14/h2-3H,1H3
InChIKey
ODDWYOBMSSXDDU-UHFFFAOYSA-N
Compound name
methyl 5-bromo-2-fluoro-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

18
Patents

276.9386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.94588 147.8
[M+Na]+ 299.92782 159.8
[M-H]- 275.93132 153.5
[M+NH4]+ 294.97242 167.0
[M+K]+ 315.90176 145.9
[M+H-H2O]+ 259.93586 150.8
[M+HCOO]- 321.93680 169.7
[M+CH3COO]- 335.95245 189.0
[M+Na-2H]- 297.91327 154.3
[M]+ 276.93805 166.6
[M]- 276.93915 166.6
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