CID 458966

Ethyl 4-bromo-3-nitrobenzoate

Structural Information

Molecular Formula
C9H8BrNO4
SMILES
CCOC(=O)C1=CC(=C(C=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO4/c1-2-15-9(12)6-3-4-7(10)8(5-6)11(13)14/h3-5H,2H2,1H3
InChIKey
HWABKOBGQZQMAL-UHFFFAOYSA-N
Compound name
ethyl 4-bromo-3-nitrobenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

272.96368 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 273.97096 150.3
[M+Na]+ 295.95290 153.5
[M+NH4]+ 290.99750 154.0
[M+K]+ 311.92684 156.6
[M-H]- 271.95640 151.0
[M+Na-2H]- 293.93835 152.5
[M]+ 272.96313 149.6
[M]- 272.96423 149.6
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