CID 11457722

69425-53-2

Structural Information

Molecular Formula

SMILES

COC(C[N+](=O)[O-])OC

InChI

InChI=1S/C4H9NO4/c1-8-4(9-2)3-5(6)7/h4H,3H2,1-2H3

InChIKey

DSNXPQCFISEEMR-UHFFFAOYSA-N

Compound name

1,1-dimethoxy-2-nitroethane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 15
Patents: 135.05316 Da
Monoisotopic Mass: -0.1
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]+	136.06044	124.8
[M+Na]+	158.04238	131.8
[M-H]-	134.04588	125.5
[M+NH4]+	153.08698	145.9
[M+K]+	174.01632	129.7
[M+H-H2O]+	118.05042	124.9
[M+HCOO]-	180.05136	150.1
[M+CH3COO]-	194.06701	167.1
[M+Na-2H]-	156.02783	132.5
[M]+	135.05261	126.5
[M]-	135.05371	126.5

Literature stripe

literature stripe

Patent stripe

patents stripe