CID 226756

5462-32-8

Structural Information

Molecular Formula

C₁₃H₁₉NO₄

SMILES

CCOC(=O)C1=C(N(C(=C1C)C(=O)OCC)C)C

InChI

InChI=1S/C13H19NO4/c1-6-17-12(15)10-8(3)11(13(16)18-7-2)14(5)9(10)4/h6-7H2,1-5H3

InChIKey

GMKILXWDKRXSNM-UHFFFAOYSA-N

Compound name

diethyl 1,3,5-trimethylpyrrole-2,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 7
Patents: 253.13141 Da
Monoisotopic Mass: 2.2
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]+	254.138686	155.8
[M+Na]+	276.120628	165.1
[M-H]-	252.124134	159.0
[M+NH4]+	271.165233	174.4
[M+K]+	292.094568	164.3
[M+H-H2O]+	236.128670	150.0
[M+HCOO]-	298.129611	177.8
[M+CH3COO]-	312.145261	197.6
[M+Na-2H]-	274.106076	154.8
[M]+	253.13086142	163.0
[M]-	253.13195858	163.0

Literature stripe

literature stripe

Patent stripe

patents stripe