CID 245494

Methyl 2-bromo-5-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

592
Patents

258.94803 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95531 145.1
[M+Na]+ 281.93725 156.3
[M-H]- 257.94075 151.8
[M+NH4]+ 276.98185 164.9
[M+K]+ 297.91119 142.8
[M+H-H2O]+ 241.94529 148.9
[M+HCOO]- 303.94623 168.0
[M+CH3COO]- 317.96188 185.4
[M+Na-2H]- 279.92270 152.8
[M]+ 258.94748 164.7
[M]- 258.94858 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