CID 147607

3-ethyl-4-nitropyridine 1-oxide

Structural Information

Molecular Formula
C7H8N2O3
SMILES
CCC1=C(C=C[N+](=C1)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H8N2O3/c1-2-6-5-8(10)4-3-7(6)9(11)12/h3-5H,2H2,1H3
InChIKey
DFWFKLVRAXNFAN-UHFFFAOYSA-N
Compound name
3-ethyl-4-nitro-1-oxidopyridin-1-ium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

168.0535 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 169.060776 135.1
[M+Na]+ 191.042718 143.2
[M-H]- 167.046224 136.8
[M+NH4]+ 186.087323 152.3
[M+K]+ 207.016658 133.0
[M+H-H2O]+ 151.050760 138.3
[M+HCOO]- 213.051701 158.8
[M+CH3COO]- 227.067351 165.7
[M+Na-2H]- 189.028166 144.9
[M]+ 168.05295142 132.0
[M]- 168.05404858 132.0
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

patents stripe