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

2
Patents

226.02258 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.02986 145.5
[M+Na]+ 249.01180 152.9
[M+NH4]+ 244.05640 155.1
[M+K]+ 264.98574 163.5
[M-H]- 225.01530 141.9
[M+Na-2H]- 246.99725 145.8
[M]+ 226.02203 148.0
[M]- 226.02313 148.0
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