CID 252481

N,n-dimethyl-3,4-dinitroaniline

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

5
References

1
Patents

211.05931 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 212.06659 142.5
[M+Na]+ 234.04853 148.6
[M-H]- 210.05203 147.8
[M+NH4]+ 229.09313 159.4
[M+K]+ 250.02247 140.6
[M+H-H2O]+ 194.05657 145.0
[M+HCOO]- 256.05751 170.1
[M+CH3COO]- 270.07316 182.7
[M+Na-2H]- 232.03398 150.9
[M]+ 211.05876 140.5
[M]- 211.05986 140.5
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