CID 3755996

Nsc688043

Structural Information

Molecular Formula
C6H2N8O8
SMILES
C1(=C(N=C(N1)C2=NC(=C(N2)[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H2N8O8/c15-11(16)3-4(12(17)18)8-1(7-3)2-9-5(13(19)20)6(10-2)14(21)22/h(H,7,8)(H,9,10)
InChIKey
HDNHSJKZJSMCOE-UHFFFAOYSA-N
Compound name
2-(4,5-dinitro-1H-imidazol-2-yl)-4,5-dinitro-1H-imidazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

313.99957 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.00685 167.9
[M+Na]+ 336.98879 208.9
[M-H]- 312.99229 201.5
[M+NH4]+ 332.03339 202.8
[M+K]+ 352.96273 153.5
[M+H-H2O]+ 296.99683 173.8
[M+HCOO]- 358.99777 213.0
[M+CH3COO]- 373.01342 182.3
[M+Na-2H]- 334.97424 181.4
[M]+ 313.99902 184.9
[M]- 314.00012 184.9
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