CID 309274

Diethyl 2-(2-nitrobenzyl)malonate

Structural Information

Molecular Formula

C₁₄H₁₇NO₆

SMILES

CCOC(=O)C(CC1=CC=CC=C1[N+](=O)[O-])C(=O)OCC

InChI

InChI=1S/C14H17NO6/c1-3-20-13(16)11(14(17)21-4-2)9-10-7-5-6-8-12(10)15(18)19/h5-8,11H,3-4,9H2,1-2H3

InChIKey

XKWHIUXRQYXRSG-UHFFFAOYSA-N

Compound name

diethyl 2-[(2-nitrophenyl)methyl]propanedioate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 43
Patents: 295.1056 Da
Monoisotopic Mass: 2.7
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]+	296.11288	166.7
[M+Na]+	318.09482	171.1
[M-H]-	294.09832	169.8
[M+NH4]+	313.13942	180.7
[M+K]+	334.06876	166.8
[M+H-H2O]+	278.10286	164.1
[M+HCOO]-	340.10380	189.0
[M+CH3COO]-	354.11945	196.0
[M+Na-2H]-	316.08027	169.2
[M]+	295.10505	169.7
[M]-	295.10615	169.7

Literature stripe

literature stripe

Patent stripe

patents stripe