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

125
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

literature stripe

Patent stripe

patents stripe