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]+ 214.08223 143.8
[M+Na]+ 236.06417 152.0
[M-H]- 212.06767 145.5
[M+NH4]+ 231.10877 161.0
[M+K]+ 252.03811 147.5
[M+H-H2O]+ 196.07221 141.4
[M+HCOO]- 258.07315 167.6
[M+CH3COO]- 272.08880 180.5
[M+Na-2H]- 234.04962 149.5
[M]+ 213.07440 145.7
[M]- 213.07550 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.