CID 9543365

2,4-dinitrocyclohexanone

Structural Information

Molecular Formula
C6H8N2O5
SMILES
C1CC(=O)C(CC1[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H8N2O5/c9-6-2-1-4(7(10)11)3-5(6)8(12)13/h4-5H,1-3H2
InChIKey
GPKRHFYXRDXPPS-UHFFFAOYSA-N
Compound name
2,4-dinitrocyclohexan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

0
Patents

188.04332 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 189.05060 137.6
[M+Na]+ 211.03254 142.7
[M-H]- 187.03604 140.9
[M+NH4]+ 206.07714 154.8
[M+K]+ 227.00648 134.4
[M+H-H2O]+ 171.04058 141.2
[M+HCOO]- 233.04152 160.6
[M+CH3COO]- 247.05717 170.7
[M+Na-2H]- 209.01799 144.9
[M]+ 188.04277 131.2
[M]- 188.04387 131.2
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