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]+ 220.08156 144.6
[M+Na]+ 242.06350 150.8
[M-H]- 218.06700 145.1
[M+NH4]+ 237.10810 164.1
[M+K]+ 258.03744 148.2
[M+H-H2O]+ 202.07154 144.6
[M+HCOO]- 264.07248 173.6
[M+CH3COO]- 278.08813 180.6
[M+Na-2H]- 240.04895 151.0
[M]+ 219.07373 147.9
[M]- 219.07483 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