CID 25792

13230-22-3

Structural Information

Molecular Formula
C8H11N3O4
SMILES
CCOC(=O)CN1C=C(N=C1C)[N+](=O)[O-]
InChI
InChI=1S/C8H11N3O4/c1-3-15-8(12)5-10-4-7(11(13)14)9-6(10)2/h4H,3,5H2,1-2H3
InChIKey
XMPREPGUGSKZIE-UHFFFAOYSA-N
Compound name
ethyl 2-(2-methyl-4-nitroimidazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

213.07495 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.082226 143.8
[M+Na]+ 236.064168 152.0
[M-H]- 212.067674 145.5
[M+NH4]+ 231.108773 161.0
[M+K]+ 252.038108 147.5
[M+H-H2O]+ 196.072210 141.4
[M+HCOO]- 258.073151 167.6
[M+CH3COO]- 272.088801 180.5
[M+Na-2H]- 234.049616 149.5
[M]+ 213.07440142 145.7
[M]- 213.07549858 145.7
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

No patent data available for this compound.