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

literature stripe

Patent stripe

patents stripe