CID 3079594

126101-08-4

Structural Information

Molecular Formula

C₉H₁₂N₂O₄

SMILES

CCOC(=O)C12CCC(=O)N1CC(=O)N2

InChI

InChI=1S/C9H12N2O4/c1-2-15-8(14)9-4-3-7(13)11(9)5-6(12)10-9/h2-5H2,1H3,(H,10,12)

InChIKey

NMTFYGSVZJZCNA-UHFFFAOYSA-N

Compound name

ethyl 2,5-dioxo-1,3,6,7-tetrahydropyrrolo[1,2-a]imidazole-7a-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 8
Patents: 212.07971 Da
Monoisotopic Mass: -0.9
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]+	213.08699	147.4
[M+Na]+	235.06893	154.2
[M+NH4]+	230.11353	154.2
[M+K]+	251.04287	153.0
[M-H]-	211.07243	144.4
[M+Na-2H]-	233.05438	148.2
[M]+	212.07916	147.0
[M]-	212.08026	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe