CID 97657

Diethyl nitromalonate

Structural Information

Molecular Formula
C7H11NO6
SMILES
CCOC(=O)C(C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C7H11NO6/c1-3-13-6(9)5(8(11)12)7(10)14-4-2/h5H,3-4H2,1-2H3
InChIKey
DAKKWKYIQGMKOS-UHFFFAOYSA-N
Compound name
diethyl 2-nitropropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

136
Patents

205.05864 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 206.06592 141.2
[M+Na]+ 228.04786 147.1
[M-H]- 204.05136 141.6
[M+NH4]+ 223.09246 159.2
[M+K]+ 244.02180 144.8
[M+H-H2O]+ 188.05590 140.7
[M+HCOO]- 250.05684 164.4
[M+CH3COO]- 264.07249 178.3
[M+Na-2H]- 226.03331 145.4
[M]+ 205.05809 143.9
[M]- 205.05919 143.9
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

No patent data available for this compound.