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

5
Patents

212.07971 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 213.08699 145.0
[M+Na]+ 235.06893 153.1
[M-H]- 211.07243 145.6
[M+NH4]+ 230.11353 166.8
[M+K]+ 251.04287 151.5
[M+H-H2O]+ 195.07697 139.9
[M+HCOO]- 257.07791 162.8
[M+CH3COO]- 271.09356 180.8
[M+Na-2H]- 233.05438 146.9
[M]+ 212.07916 144.2
[M]- 212.08026 144.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe