CID 57845552

2-bromo-1-(6-nitro-3-pyridinyl)ethanone

Structural Information

Molecular Formula
C7H5BrN2O3
SMILES
C1=CC(=NC=C1C(=O)CBr)[N+](=O)[O-]
InChI
InChI=1S/C7H5BrN2O3/c8-3-6(11)5-1-2-7(9-4-5)10(12)13/h1-2,4H,3H2
InChIKey
AYTSKSRNFQTYCZ-UHFFFAOYSA-N
Compound name
2-bromo-1-(6-nitro-3-pyridinyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

41
Patents

243.94835 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.95563 140.6
[M+Na]+ 266.93757 151.5
[M-H]- 242.94107 145.9
[M+NH4]+ 261.98217 159.5
[M+K]+ 282.91151 137.5
[M+H-H2O]+ 226.94561 143.9
[M+HCOO]- 288.94655 162.6
[M+CH3COO]- 302.96220 182.7
[M+Na-2H]- 264.92302 149.8
[M]+ 243.94780 158.8
[M]- 243.94890 158.8
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