CID 614437

53365-89-2

Structural Information

Molecular Formula

C₁₁H₁₅NO₄

SMILES

CCC1=C(NC(=C1C)C(=O)OCC)C(=O)O

InChI

InChI=1S/C11H15NO4/c1-4-7-6(3)8(11(15)16-5-2)12-9(7)10(13)14/h12H,4-5H2,1-3H3,(H,13,14)

InChIKey

MKNHWTOENPMOPQ-UHFFFAOYSA-N

Compound name

5-ethoxycarbonyl-3-ethyl-4-methyl-1H-pyrrole-2-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 225.10011 Da
Monoisotopic Mass: 2.3
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]+	226.10739	151.3
[M+Na]+	248.08933	160.0
[M+NH4]+	243.13393	156.1
[M+K]+	264.06327	158.8
[M-H]-	224.09283	148.8
[M+Na-2H]-	246.07478	152.3
[M]+	225.09956	151.3
[M]-	225.10066	151.3

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.