CID 688199

41969-71-5

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]+	212.091736	145.9
[M+Na]+	234.073678	153.2
[M-H]-	210.077184	146.9
[M+NH4]+	229.118283	164.4
[M+K]+	250.047618	152.1
[M+H-H2O]+	194.081720	139.6
[M+HCOO]-	256.082661	167.3
[M+CH3COO]-	270.098311	182.3
[M+Na-2H]-	232.059126	147.7
[M]+	211.08391142	148.7
[M]-	211.08500858	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe