CID 68727143

Methyl 3-bromo-5-fluoro-4-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

101
Patents

276.9386 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 277.945876 147.8
[M+Na]+ 299.927818 159.8
[M-H]- 275.931324 153.5
[M+NH4]+ 294.972423 167.0
[M+K]+ 315.901758 145.9
[M+H-H2O]+ 259.935860 150.8
[M+HCOO]- 321.936801 169.6
[M+CH3COO]- 335.952451 189.0
[M+Na-2H]- 297.913266 154.3
[M]+ 276.93805142 166.6
[M]- 276.93914858 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