CID 688199

Diethyl 3,4-pyrroledicarboxylate

Structural Information

Molecular Formula

C₁₀H₁₃NO₄

SMILES

CCOC(=O)C1=CNC=C1C(=O)OCC

InChI

InChI=1S/C10H13NO4/c1-3-14-9(12)7-5-11-6-8(7)10(13)15-4-2/h5-6,11H,3-4H2,1-2H3

InChIKey

QKXBVVVYILIRDO-UHFFFAOYSA-N

Compound name

diethyl 1H-pyrrole-3,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 89
Patents: 211.08446 Da
Monoisotopic Mass: 1.1
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]+	212.09174	147.1
[M+Na]+	234.07368	155.8
[M+NH4]+	229.11828	152.4
[M+K]+	250.04762	154.1
[M-H]-	210.07718	145.1
[M+Na-2H]-	232.05913	149.4
[M]+	211.08391	147.2
[M]-	211.08501	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe