CID 61232

Einecs 213-042-1

Structural Information

Molecular Formula
C2N6O12
SMILES
C(C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C2N6O12/c9-3(10)1(4(11)12,5(13)14)2(6(15)16,7(17)18)8(19)20
InChIKey
CCAKQXWHJIKAST-UHFFFAOYSA-N
Compound name
1,1,1,2,2,2-hexanitroethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

101
Patents

299.95743 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.96471 189.0
[M+Na]+ 322.94665 189.7
[M-H]- 298.95015 189.1
[M+NH4]+ 317.99125 189.9
[M+K]+ 338.92059 191.3
[M+H-H2O]+ 282.95469 190.2
[M+HCOO]- 344.95563 191.9
[M+CH3COO]- 358.97128 186.4
[M+Na-2H]- 320.93210 195.9
[M]+ 299.95688 190.3
[M]- 299.95798 190.3
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