CID 4153467

37862-17-2

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]+ 186.07608 134.2
[M+Na]+ 208.05802 142.0
[M-H]- 184.06152 138.2
[M+NH4]+ 203.10262 155.5
[M+K]+ 224.03196 137.5
[M+H-H2O]+ 168.06606 134.9
[M+HCOO]- 230.06700 156.7
[M+CH3COO]- 244.08265 175.7
[M+Na-2H]- 206.04347 140.6
[M]+ 185.06825 131.4
[M]- 185.06935 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