CID 350670

Diethyl 1h-imidazole-4,5-dicarboxylate

Structural Information

Molecular Formula

C₉H₁₂N₂O₄

SMILES

CCOC(=O)C1=C(N=CN1)C(=O)OCC

InChI

InChI=1S/C9H12N2O4/c1-3-14-8(12)6-7(11-5-10-6)9(13)15-4-2/h5H,3-4H2,1-2H3,(H,10,11)

InChIKey

NQKKUSLBNWTXQI-UHFFFAOYSA-N

Compound name

diethyl 1H-imidazole-4,5-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 191
Patents: 212.07971 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]+	213.08699	146.7
[M+Na]+	235.06893	155.4
[M+NH4]+	230.11353	151.3
[M+K]+	251.04287	154.2
[M-H]-	211.07243	143.9
[M+Na-2H]-	233.05438	148.8
[M]+	212.07916	146.5
[M]-	212.08026	146.5

Literature stripe

literature stripe

Patent stripe

patents stripe