CID 239341

Methyl 3-bromo-5-nitrobenzoate

Structural Information

Molecular Formula
C8H6BrNO4
SMILES
COC(=O)C1=CC(=CC(=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C8H6BrNO4/c1-14-8(11)5-2-6(9)4-7(3-5)10(12)13/h2-4H,1H3
InChIKey
DDJCZBFPZLYREP-UHFFFAOYSA-N
Compound name
methyl 3-bromo-5-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

185
Patents

258.94803 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.955306 145.1
[M+Na]+ 281.937248 156.3
[M-H]- 257.940754 151.8
[M+NH4]+ 276.981853 164.9
[M+K]+ 297.911188 142.8
[M+H-H2O]+ 241.945290 148.9
[M+HCOO]- 303.946231 168.0
[M+CH3COO]- 317.961881 185.4
[M+Na-2H]- 279.922696 152.8
[M]+ 258.94748142 164.7
[M]- 258.94857858 164.7
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