CID 3592835

1-(1-methyl-1-nitroethyl)-1-nitrocyclohexane

Structural Information

Molecular Formula
C9H16N2O4
SMILES
CC(C)(C1(CCCCC1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C9H16N2O4/c1-8(2,10(12)13)9(11(14)15)6-4-3-5-7-9/h3-7H2,1-2H3
InChIKey
QALATMOYKCXAIM-UHFFFAOYSA-N
Compound name
1-nitro-1-(2-nitropropan-2-yl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

216.11101 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 217.11829 148.1
[M+Na]+ 239.10023 151.4
[M-H]- 215.10373 150.8
[M+NH4]+ 234.14483 166.0
[M+K]+ 255.07417 143.4
[M+H-H2O]+ 199.10827 152.7
[M+HCOO]- 261.10921 168.5
[M+CH3COO]- 275.12486 176.2
[M+Na-2H]- 237.08568 157.8
[M]+ 216.11046 141.4
[M]- 216.11156 141.4
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