CID 67473451

Methyl 4-bromo-5-fluoro-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

172
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 149.9
[M+Na]+ 299.92782 152.8
[M+NH4]+ 294.97242 153.0
[M+K]+ 315.90176 156.2
[M-H]- 275.93132 149.3
[M+Na-2H]- 297.91327 151.4
[M]+ 276.93805 148.7
[M]- 276.93915 148.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe