CID 4111365

Diethyl 2-methyl-2-nitromalonate

Structural Information

Molecular Formula
C8H13NO6
SMILES
CCOC(=O)C(C)(C(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C8H13NO6/c1-4-14-6(10)8(3,9(12)13)7(11)15-5-2/h4-5H2,1-3H3
InChIKey
SEWLYOPSOGRGBR-UHFFFAOYSA-N
Compound name
diethyl 2-methyl-2-nitropropanedioate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

219.07428 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.081556 144.6
[M+Na]+ 242.063498 150.8
[M-H]- 218.067004 145.1
[M+NH4]+ 237.108103 164.1
[M+K]+ 258.037438 148.2
[M+H-H2O]+ 202.071540 144.6
[M+HCOO]- 264.072481 173.6
[M+CH3COO]- 278.088131 180.6
[M+Na-2H]- 240.048946 151.0
[M]+ 219.07373142 147.9
[M]- 219.07482858 147.9
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

patents stripe