CID 5163607

1,1'-dinitrodicyclohexyl

Structural Information

Molecular Formula
C12H20N2O4
SMILES
C1CCC(CC1)(C2(CCCCC2)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H20N2O4/c15-13(16)11(7-3-1-4-8-11)12(14(17)18)9-5-2-6-10-12/h1-10H2
InChIKey
IBOFWLDVCVUDBY-UHFFFAOYSA-N
Compound name
1-nitro-1-(1-nitrocyclohexyl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

256.1423 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.14958 161.5
[M+Na]+ 279.13152 161.8
[M-H]- 255.13502 165.9
[M+NH4]+ 274.17612 178.6
[M+K]+ 295.10546 153.0
[M+H-H2O]+ 239.13956 164.2
[M+HCOO]- 301.14050 179.2
[M+CH3COO]- 315.15615 181.8
[M+Na-2H]- 277.11697 168.5
[M]+ 256.14175 150.1
[M]- 256.14285 150.1
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