CID 27311

2-hexanone, 5,5-dinitro-

Structural Information

Molecular Formula
C6H10N2O5
SMILES
CC(=O)CCC(C)([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C6H10N2O5/c1-5(9)3-4-6(2,7(10)11)8(12)13/h3-4H2,1-2H3
InChIKey
XVHQQACRUFLHKQ-UHFFFAOYSA-N
Compound name
5,5-dinitrohexan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

190.05898 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 191.066256 139.4
[M+Na]+ 213.048198 145.3
[M-H]- 189.051704 161.8
[M+NH4]+ 208.092803 166.6
[M+K]+ 229.022138 137.9
[M+H-H2O]+ 173.056240 144.1
[M+HCOO]- 235.057181 177.8
[M+CH3COO]- 249.072831 172.6
[M+Na-2H]- 211.033646 148.5
[M]+ 190.05843142 158.1
[M]- 190.05952858 158.1
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.