CID 57845552

1206723-43-4

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

40
Patents

243.94835 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 244.955626 140.6
[M+Na]+ 266.937568 151.5
[M-H]- 242.941074 145.9
[M+NH4]+ 261.982173 159.5
[M+K]+ 282.911508 137.5
[M+H-H2O]+ 226.945610 143.9
[M+HCOO]- 288.946551 162.6
[M+CH3COO]- 302.962201 182.7
[M+Na-2H]- 264.923016 149.8
[M]+ 243.94780142 158.8
[M]- 243.94889858 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