CID 61150

1,1-dinitroethane

Structural Information

Molecular Formula

C₂H₄N₂O₄

SMILES

CC([N+](=O)[O-])[N+](=O)[O-]

InChI

InChI=1S/C2H4N2O4/c1-2(3(5)6)4(7)8/h2H,1H3

InChIKey

LKKHEZBRRGJBGH-UHFFFAOYSA-N

Compound name

1,1-dinitroethane

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 188
Patents: 120.017105 Da
Monoisotopic Mass: 0.5
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]+	121.02438	129.8
[M+Na]+	143.00632	136.6
[M+NH4]+	138.05093	138.8
[M+K]+	158.98026	146.9
[M-H]-	119.00983	124.7
[M+Na-2H]-	140.99177	130.0
[M]+	120.01656	131.4
[M]-	120.01765	131.4

Literature stripe

literature stripe

Patent stripe

patents stripe