CID 165172

1,1-dinitrocyclohexane

Structural Information

Molecular Formula
C6H10N2O4
SMILES
C1CCC(CC1)([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H10N2O4/c9-7(10)6(8(11)12)4-2-1-3-5-6/h1-5H2
InChIKey
OWJVEZJJRYZWNI-UHFFFAOYSA-N
Compound name
1,1-dinitrocyclohexane
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

85
Patents

174.06406 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 175.07134 136.3
[M+Na]+ 197.05328 140.4
[M-H]- 173.05678 139.2
[M+NH4]+ 192.09788 155.6
[M+K]+ 213.02722 132.6
[M+H-H2O]+ 157.06132 140.5
[M+HCOO]- 219.06226 159.0
[M+CH3COO]- 233.07791 167.3
[M+Na-2H]- 195.03873 145.6
[M]+ 174.06351 129.0
[M]- 174.06461 129.0
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