CID 291796

4,6-dinitrobenzene-1,3-diamine

Structural Information

Molecular Formula
C6H6N4O4
SMILES
C1=C(C(=CC(=C1N)[N+](=O)[O-])[N+](=O)[O-])N
InChI
InChI=1S/C6H6N4O4/c7-3-1-4(8)6(10(13)14)2-5(3)9(11)12/h1-2H,7-8H2
InChIKey
DFBUFGZWPXQRJV-UHFFFAOYSA-N
Compound name
4,6-dinitrobenzene-1,3-diamine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

71
Patents

198.03891 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 199.046186 134.4
[M+Na]+ 221.028128 141.1
[M-H]- 197.031634 137.8
[M+NH4]+ 216.072733 150.5
[M+K]+ 237.002068 131.4
[M+H-H2O]+ 181.036170 137.1
[M+HCOO]- 243.037111 161.8
[M+CH3COO]- 257.052761 177.4
[M+Na-2H]- 219.013576 142.7
[M]+ 198.03836142 128.3
[M]- 198.03945858 128.3
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