CID 6168

Etimizol

Structural Information

Molecular Formula
C9H14N4O2
SMILES
CCN1C=NC(=C1C(=O)NC)C(=O)NC
InChI
InChI=1S/C9H14N4O2/c1-4-13-5-12-6(8(14)10-2)7(13)9(15)11-3/h5H,4H2,1-3H3,(H,10,14)(H,11,15)
InChIKey
RYRFAMRQBZNEPX-UHFFFAOYSA-N
Compound name
1-ethyl-4-N,5-N-dimethylimidazole-4,5-dicarboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

185
References

52
Patents

210.11168 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.118956 147.1
[M+Na]+ 233.100898 154.6
[M-H]- 209.104404 148.8
[M+NH4]+ 228.145503 164.7
[M+K]+ 249.074838 153.4
[M+H-H2O]+ 193.108940 139.5
[M+HCOO]- 255.109881 170.7
[M+CH3COO]- 269.125531 191.7
[M+Na-2H]- 231.086346 149.9
[M]+ 210.11113142 148.0
[M]- 210.11222858 148.0
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