CID 13909

1016-40-6

Structural Information

Molecular Formula
C8H11N3O4
SMILES
CCOC(=O)CN1C(=NC=C1[N+](=O)[O-])C
InChI
InChI=1S/C8H11N3O4/c1-3-15-8(12)5-10-6(2)9-4-7(10)11(13)14/h4H,3,5H2,1-2H3
InChIKey
CKGGIKOPFUMXET-UHFFFAOYSA-N
Compound name
ethyl 2-(2-methyl-5-nitroimidazol-1-yl)acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
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

patents stripe