CID 590710

16200-50-3

Structural Information

Molecular Formula

C₁₂H₁₉NO₂

SMILES

CCC1=C(NC(=C1CC)C(=O)OCC)C

InChI

InChI=1S/C12H19NO2/c1-5-9-8(4)13-11(10(9)6-2)12(14)15-7-3/h13H,5-7H2,1-4H3

InChIKey

YXAABSBFWADBRO-UHFFFAOYSA-N

Compound name

ethyl 3,4-diethyl-5-methyl-1H-pyrrole-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 36
Patents: 209.14159 Da
Monoisotopic Mass: 3.3
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]+	210.14887	149.9
[M+Na]+	232.13081	160.3
[M+NH4]+	227.17541	156.5
[M+K]+	248.10475	156.7
[M-H]-	208.13431	149.5
[M+Na-2H]-	230.11626	152.7
[M]+	209.14104	151.0
[M]-	209.14214	151.0

Literature stripe

literature stripe

Patent stripe

patents stripe