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 143.2
[M+Na]+ 249.01180 151.9
[M-H]- 225.01530 147.9
[M+NH4]+ 244.05640 159.7
[M+K]+ 264.98574 142.7
[M+H-H2O]+ 209.01984 146.8
[M+HCOO]- 271.02078 168.6
[M+CH3COO]- 285.03643 180.2
[M+Na-2H]- 246.99725 150.1
[M]+ 226.02203 141.8
[M]- 226.02313 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