CID 75526

2436-79-5

Structural Information

Molecular Formula

C₁₂H₁₇NO₄

SMILES

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

InChI

InChI=1S/C12H17NO4/c1-5-16-11(14)9-7(3)10(13-8(9)4)12(15)17-6-2/h13H,5-6H2,1-4H3

InChIKey

XSBSXJAYEPDGSF-UHFFFAOYSA-N

Compound name

diethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 2848
Patents: 239.11575 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]+	240.12303	155.2
[M+Na]+	262.10497	164.3
[M+NH4]+	257.14957	160.3
[M+K]+	278.07891	162.6
[M-H]-	238.10847	153.3
[M+Na-2H]-	260.09042	156.7
[M]+	239.11520	155.5
[M]-	239.11630	155.5

Literature stripe

literature stripe

Patent stripe

patents stripe