CID 5070900

2,5-dimethyl-3,6-dinitrocyclohexa-2,5-diene-1,4-dione

Structural Information

Molecular Formula
C8H6N2O6
SMILES
CC1=C(C(=O)C(=C(C1=O)[N+](=O)[O-])C)[N+](=O)[O-]
InChI
InChI=1S/C8H6N2O6/c1-3-5(9(13)14)8(12)4(2)6(7(3)11)10(15)16/h1-2H3
InChIKey
CXTOOKVMKOAIPA-UHFFFAOYSA-N
Compound name
2,5-dimethyl-3,6-dinitrocyclohexa-2,5-diene-1,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

226.02258 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.029856 143.2
[M+Na]+ 249.011798 151.9
[M-H]- 225.015304 147.9
[M+NH4]+ 244.056403 159.7
[M+K]+ 264.985738 142.7
[M+H-H2O]+ 209.019840 146.8
[M+HCOO]- 271.020781 168.6
[M+CH3COO]- 285.036431 180.2
[M+Na-2H]- 246.997246 150.1
[M]+ 226.02203142 141.8
[M]- 226.02312858 141.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe