CID 77454

N-ethyl-2,4-dinitroaniline

Structural Information

Molecular Formula
C8H9N3O4
SMILES
CCNC1=C(C=C(C=C1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C8H9N3O4/c1-2-9-7-4-3-6(10(12)13)5-8(7)11(14)15/h3-5,9H,2H2,1H3
InChIKey
YYOUTZBUOQBAAE-UHFFFAOYSA-N
Compound name
N-ethyl-2,4-dinitroaniline
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

98
Patents

211.05931 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.066586 142.4
[M+Na]+ 234.048528 148.3
[M-H]- 210.052034 146.2
[M+NH4]+ 229.093133 158.6
[M+K]+ 250.022468 138.9
[M+H-H2O]+ 194.056570 144.9
[M+HCOO]- 256.057511 169.5
[M+CH3COO]- 270.073161 179.2
[M+Na-2H]- 232.033976 151.6
[M]+ 211.05876142 139.3
[M]- 211.05985858 139.3
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