CID 4913029

1,1-diethoxy-2-nitroethane

Structural Information

Molecular Formula
C6H13NO4
SMILES
CCOC(C[N+](=O)[O-])OCC
InChI
InChI=1S/C6H13NO4/c1-3-10-6(11-4-2)5-7(8)9/h6H,3-5H2,1-2H3
InChIKey
MDYWSMNYPFOQOU-UHFFFAOYSA-N
Compound name
1,1-diethoxy-2-nitroethane
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

88
Patents

163.08446 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.091736 134.6
[M+Na]+ 186.073678 140.8
[M-H]- 162.077184 134.9
[M+NH4]+ 181.118283 154.6
[M+K]+ 202.047618 138.1
[M+H-H2O]+ 146.081720 134.3
[M+HCOO]- 208.082661 159.2
[M+CH3COO]- 222.098311 173.2
[M+Na-2H]- 184.059126 141.2
[M]+ 163.08391142 137.0
[M]- 163.08500858 137.0
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

patents stripe