CID 3276

Etanidazole

Structural Information

Molecular Formula
C7H10N4O4
SMILES
C1=CN(C(=N1)[N+](=O)[O-])CC(=O)NCCO
InChI
InChI=1S/C7H10N4O4/c12-4-2-8-6(13)5-10-3-1-9-7(10)11(14)15/h1,3,12H,2,4-5H2,(H,8,13)
InChIKey
WCDWBPCFGJXFJZ-UHFFFAOYSA-N
Compound name
N-(2-hydroxyethyl)-2-(2-nitroimidazol-1-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

343
References

21582
Patents

214.0702 Da
Monoisotopic Mass

-1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 215.077476 141.8
[M+Na]+ 237.059418 147.9
[M-H]- 213.062924 141.8
[M+NH4]+ 232.104023 157.4
[M+K]+ 253.033358 142.7
[M+H-H2O]+ 197.067460 138.8
[M+HCOO]- 259.068401 165.4
[M+CH3COO]- 273.084051 178.4
[M+Na-2H]- 235.044866 148.8
[M]+ 214.06965142 140.2
[M]- 214.07074858 140.2
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