CID 71607331

1211519-89-9

Structural Information

Molecular Formula
C7H5BrN2O4
SMILES
COC(=O)C1=CC(=C(N=C1)Br)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrN2O4/c1-14-7(11)4-2-5(10(12)13)6(8)9-3-4/h2-3H,1H3
InChIKey
DBBBELCPCXHASZ-UHFFFAOYSA-N
Compound name
methyl 6-bromo-5-nitropyridine-3-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

259.94327 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 260.95055 142.5
[M+Na]+ 282.93249 154.0
[M-H]- 258.93599 148.1
[M+NH4]+ 277.97709 161.0
[M+K]+ 298.90643 140.6
[M+H-H2O]+ 242.94053 145.8
[M+HCOO]- 304.94147 164.6
[M+CH3COO]- 318.95712 185.0
[M+Na-2H]- 280.91794 151.3
[M]+ 259.94272 162.2
[M]- 259.94382 162.2
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