CID 4153467

1,3-cyclohexanedione, 5,5-dimethyl-2-nitro-

Structural Information

Molecular Formula
C8H11NO4
SMILES
CC1(CC(=O)C(C(=O)C1)[N+](=O)[O-])C
InChI
InChI=1S/C8H11NO4/c1-8(2)3-5(10)7(9(12)13)6(11)4-8/h7H,3-4H2,1-2H3
InChIKey
UVBVMIUGMLTNQE-UHFFFAOYSA-N
Compound name
5,5-dimethyl-2-nitrocyclohexane-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

185.0688 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 186.076076 134.2
[M+Na]+ 208.058018 142.0
[M-H]- 184.061524 138.2
[M+NH4]+ 203.102623 155.5
[M+K]+ 224.031958 137.5
[M+H-H2O]+ 168.066060 134.9
[M+HCOO]- 230.067001 156.7
[M+CH3COO]- 244.082651 175.7
[M+Na-2H]- 206.043466 140.6
[M]+ 185.06825142 131.4
[M]- 185.06934858 131.4
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