CID 2736829

Methyl 4-bromo-3-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

248
Patents

258.94803 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.95531 145.7
[M+Na]+ 281.93725 149.1
[M+NH4]+ 276.98185 149.6
[M+K]+ 297.91119 152.5
[M-H]- 257.94075 146.5
[M+Na-2H]- 279.92270 148.2
[M]+ 258.94748 145.1
[M]- 258.94858 145.1
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

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