CID 5044260

1,1-dinitrocyclododecane

Structural Information

Molecular Formula
C12H22N2O4
SMILES
C1CCCCCC(CCCCC1)([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C12H22N2O4/c15-13(16)12(14(17)18)10-8-6-4-2-1-3-5-7-9-11-12/h1-11H2
InChIKey
GQYUALUIENRERH-UHFFFAOYSA-N
Compound name
1,1-dinitrocyclododecane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

258.15796 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.16524 160.0
[M+Na]+ 281.14718 160.2
[M-H]- 257.15068 159.8
[M+NH4]+ 276.19178 173.0
[M+K]+ 297.12112 152.4
[M+H-H2O]+ 241.15522 166.1
[M+HCOO]- 303.15616 178.1
[M+CH3COO]- 317.17181 177.5
[M+Na-2H]- 279.13263 165.2
[M]+ 258.15741 146.7
[M]- 258.15851 146.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.