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

80
Patents

163.08446 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 164.09174 134.6
[M+Na]+ 186.07368 140.8
[M-H]- 162.07718 134.9
[M+NH4]+ 181.11828 154.6
[M+K]+ 202.04762 138.1
[M+H-H2O]+ 146.08172 134.3
[M+HCOO]- 208.08266 159.2
[M+CH3COO]- 222.09831 173.2
[M+Na-2H]- 184.05913 141.2
[M]+ 163.08391 137.0
[M]- 163.08501 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