CID 544063

1-hexyl-1-nitrocyclohexane

Structural Information

Molecular Formula
C12H23NO2
SMILES
CCCCCCC1(CCCCC1)[N+](=O)[O-]
InChI
InChI=1S/C12H23NO2/c1-2-3-4-6-9-12(13(14)15)10-7-5-8-11-12/h2-11H2,1H3
InChIKey
HTAJGGVKBBSFJG-UHFFFAOYSA-N
Compound name
1-hexyl-1-nitrocyclohexane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

213.17288 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.180156 153.3
[M+Na]+ 236.162098 156.3
[M-H]- 212.165604 155.5
[M+NH4]+ 231.206703 172.9
[M+K]+ 252.136038 150.9
[M+H-H2O]+ 196.170140 152.4
[M+HCOO]- 258.171081 173.8
[M+CH3COO]- 272.186731 182.7
[M+Na-2H]- 234.147546 158.6
[M]+ 213.17233142 149.4
[M]- 213.17342858 149.4
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

No patent data available for this compound.