CID 90652

N-ethoxy-2,6-dinitroaniline

Structural Information

Molecular Formula
C8H9N3O5
SMILES
CCONC1=C(C=CC=C1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O5/c1-2-16-9-8-6(10(12)13)4-3-5-7(8)11(14)15/h3-5,9H,2H2,1H3
InChIKey
JKLPHGNDYPWGKN-UHFFFAOYSA-N
Compound name
N-ethoxy-2,6-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.05421 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.06149 145.2
[M+Na]+ 250.04343 150.9
[M-H]- 226.04693 149.0
[M+NH4]+ 245.08803 160.7
[M+K]+ 266.01737 142.0
[M+H-H2O]+ 210.05147 147.4
[M+HCOO]- 272.05241 172.4
[M+CH3COO]- 286.06806 181.3
[M+Na-2H]- 248.02888 154.7
[M]+ 227.05366 143.3
[M]- 227.05476 143.3
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

No patent data available for this compound.