CID 118460

33369-26-5

Structural Information

Molecular Formula

C₁₃H₁₉NO₄

SMILES

CCOC(=O)CC1=C(C(=CN1C)C)C(=O)OCC

InChI

InChI=1S/C13H19NO4/c1-5-17-11(15)7-10-12(13(16)18-6-2)9(3)8-14(10)4/h8H,5-7H2,1-4H3

InChIKey

YWLMDVDPKZKLNL-UHFFFAOYSA-N

Compound name

ethyl 2-(2-ethoxy-2-oxoethyl)-1,4-dimethylpyrrole-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 3
References: 48
Patents: 253.13141 Da
Monoisotopic Mass: 1.4
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	157.1
[M+Na]+	276.120628	165.4
[M-H]-	252.124134	159.8
[M+NH4]+	271.165233	175.3
[M+K]+	292.094568	164.6
[M+H-H2O]+	236.128670	150.8
[M+HCOO]-	298.129611	179.1
[M+CH3COO]-	312.145261	196.3
[M+Na-2H]-	274.106076	156.6
[M]+	253.13086142	163.8
[M]-	253.13195858	163.8

Literature stripe

literature stripe

Patent stripe

patents stripe