CID 61232

Hexanitroethane

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: 91
Patents: 299.95743 Da
Monoisotopic Mass: -0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	300.96471	156.1
[M+Na]+	322.94665	159.6
[M+NH4]+	317.99125	164.2
[M+K]+	338.92059	170.5
[M-H]-	298.95015	155.6
[M+Na-2H]-	320.93210	156.1
[M]+	299.95688	158.8
[M]-	299.95798	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe