CID 4613404

N1-ethyl-4-nitro-1,2-phenylenediamine

Structural Information

Molecular Formula
C8H11N3O2
SMILES
CCNC1=C(C=C(C=C1)[N+](=O)[O-])N
InChI
InChI=1S/C8H11N3O2/c1-2-10-8-4-3-6(11(12)13)5-7(8)9/h3-5,10H,2,9H2,1H3
InChIKey
PNDJSMFFLOHKTJ-UHFFFAOYSA-N
Compound name
1-N-ethyl-4-nitrobenzene-1,2-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

67
Patents

181.08513 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 182.092406 134.7
[M+Na]+ 204.074348 141.4
[M-H]- 180.077854 138.3
[M+NH4]+ 199.118953 153.2
[M+K]+ 220.048288 135.5
[M+H-H2O]+ 164.082390 133.0
[M+HCOO]- 226.083331 162.1
[M+CH3COO]- 240.098981 180.7
[M+Na-2H]- 202.059796 142.5
[M]+ 181.08458142 131.4
[M]- 181.08567858 131.4
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.