CID 18350461

Methyl 4-bromo-2-nitrobenzoate

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

260
Patents

258.94803 Da
Monoisotopic Mass

2.4
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

No literature data available for this compound.

Patent stripe

patents stripe