CID 90184

L 7138

Structural Information

Molecular Formula
C9H13N3O4
SMILES
CCC1=CN=C(N1CC(=O)OCC)[N+](=O)[O-]
InChI
InChI=1S/C9H13N3O4/c1-3-7-5-10-9(12(14)15)11(7)6-8(13)16-4-2/h5H,3-4,6H2,1-2H3
InChIKey
OVKDZRWGBXJOPR-UHFFFAOYSA-N
Compound name
ethyl 2-(5-ethyl-2-nitroimidazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

227.0906 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.09788 148.6
[M+Na]+ 250.07982 156.4
[M-H]- 226.08332 150.2
[M+NH4]+ 245.12442 165.3
[M+K]+ 266.05376 151.6
[M+H-H2O]+ 210.08786 146.0
[M+HCOO]- 272.08880 172.1
[M+CH3COO]- 286.10445 183.5
[M+Na-2H]- 248.06527 153.7
[M]+ 227.09005 150.9
[M]- 227.09115 150.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.