CID 2769698

5-bromo-3-nitropyridine-2-carbonitrile

Structural Information

Molecular Formula
C6H2BrN3O2
SMILES
C1=C(C=NC(=C1[N+](=O)[O-])C#N)Br
InChI
InChI=1S/C6H2BrN3O2/c7-4-1-6(10(11)12)5(2-8)9-3-4/h1,3H
InChIKey
OBVYONPVHIOJJZ-UHFFFAOYSA-N
Compound name
5-bromo-3-nitropyridine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

598
Patents

226.93304 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.94032 136.7
[M+Na]+ 249.92226 150.1
[M-H]- 225.92576 140.2
[M+NH4]+ 244.96686 154.2
[M+K]+ 265.89620 136.2
[M+H-H2O]+ 209.93030 132.8
[M+HCOO]- 271.93124 157.7
[M+CH3COO]- 285.94689 192.5
[M+Na-2H]- 247.90771 145.7
[M]+ 226.93249 147.8
[M]- 226.93359 147.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

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