CID 4243478

1-(1-methyl-1-nitropropyl)-1-nitrocyclohexane

Structural Information

Molecular Formula
C10H18N2O4
SMILES
CCC(C)(C1(CCCCC1)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C10H18N2O4/c1-3-9(2,11(13)14)10(12(15)16)7-5-4-6-8-10/h3-8H2,1-2H3
InChIKey
JGDVBWIUHFZXOF-UHFFFAOYSA-N
Compound name
1-nitro-1-(2-nitrobutan-2-yl)cyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

230.12666 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 231.133936 152.9
[M+Na]+ 253.115878 155.8
[M-H]- 229.119384 155.4
[M+NH4]+ 248.160483 170.2
[M+K]+ 269.089818 147.5
[M+H-H2O]+ 213.123920 157.3
[M+HCOO]- 275.124861 172.9
[M+CH3COO]- 289.140511 179.2
[M+Na-2H]- 251.101326 162.0
[M]+ 230.12611142 146.5
[M]- 230.12720858 146.5
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.