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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	220.08156	143.7
[M+Na]+	242.06350	151.7
[M+NH4]+	237.10810	148.2
[M+K]+	258.03744	172.0
[M-H]-	218.06700	141.0
[M+Na-2H]-	240.04895	144.4
[M]+	219.07373	143.5
[M]-	219.07483	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe