CID 15257582

N,4-dinitroaniline

Structural Information

Molecular Formula
C6H5N3O4
SMILES
C1=CC(=CC=C1N[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H5N3O4/c10-8(11)6-3-1-5(2-4-6)7-9(12)13/h1-4,7H
InChIKey
AZYSOGIJGXOMLZ-UHFFFAOYSA-N
Compound name
N-(4-nitrophenyl)nitramide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

183.028 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 184.03528 132.9
[M+Na]+ 206.01722 138.7
[M-H]- 182.02072 136.7
[M+NH4]+ 201.06182 149.9
[M+K]+ 221.99116 129.8
[M+H-H2O]+ 166.02526 135.6
[M+HCOO]- 228.02620 160.7
[M+CH3COO]- 242.04185 172.2
[M+Na-2H]- 204.00267 143.7
[M]+ 183.02745 128.8
[M]- 183.02855 128.8
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