CID 5094

Ronidazole

Structural Information

Molecular Formula
C6H8N4O4
SMILES
CN1C(=CN=C1COC(=O)N)[N+](=O)[O-]
InChI
InChI=1S/C6H8N4O4/c1-9-4(3-14-6(7)11)8-2-5(9)10(12)13/h2H,3H2,1H3,(H2,7,11)
InChIKey
PQFRTXSWDXZRRS-UHFFFAOYSA-N
Compound name
(1-methyl-5-nitroimidazol-2-yl)methyl carbamate
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

151
References

873
Patents

200.05455 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.06183 137.3
[M+Na]+ 223.04377 145.3
[M-H]- 199.04727 138.8
[M+NH4]+ 218.08837 154.3
[M+K]+ 239.01771 140.8
[M+H-H2O]+ 183.05181 134.7
[M+HCOO]- 245.05275 162.2
[M+CH3COO]- 259.06840 178.5
[M+Na-2H]- 221.02922 143.6
[M]+ 200.05400 136.6
[M]- 200.05510 136.6
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