CID 26105

Misonidazole

Structural Information

Molecular Formula
C7H11N3O4
SMILES
COCC(CN1C=CN=C1[N+](=O)[O-])O
InChI
InChI=1S/C7H11N3O4/c1-14-5-6(11)4-9-3-2-8-7(9)10(12)13/h2-3,6,11H,4-5H2,1H3
InChIKey
OBBCSXFCDPPXOL-UHFFFAOYSA-N
Compound name
1-methoxy-3-(2-nitroimidazol-1-yl)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

1664
References

9024
Patents

201.07495 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 202.082226 140.3
[M+Na]+ 224.064168 147.1
[M-H]- 200.067674 140.3
[M+NH4]+ 219.108773 156.9
[M+K]+ 240.038108 142.6
[M+H-H2O]+ 184.072210 137.8
[M+HCOO]- 246.073151 162.8
[M+CH3COO]- 260.088801 175.2
[M+Na-2H]- 222.049616 146.6
[M]+ 201.07440142 140.3
[M]- 201.07549858 140.3
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