CID 6436673

68160-71-4

Structural Information

Molecular Formula
C9H13N3O4
SMILES
C/C=C/OCC(CN1C=CN=C1[N+](=O)[O-])O
InChI
InChI=1S/C9H13N3O4/c1-2-5-16-7-8(13)6-11-4-3-10-9(11)12(14)15/h2-5,8,13H,6-7H2,1H3/b5-2+
InChIKey
XVAVDAAXADYTPR-GORDUTHDSA-N
Compound name
1-(2-nitroimidazol-1-yl)-3-[(E)-prop-1-enoxy]propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

227.0906 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 228.097876 149.1
[M+Na]+ 250.079818 155.4
[M-H]- 226.083324 148.9
[M+NH4]+ 245.124423 164.7
[M+K]+ 266.053758 149.8
[M+H-H2O]+ 210.087860 146.3
[M+HCOO]- 272.088801 171.1
[M+CH3COO]- 286.104451 179.6
[M+Na-2H]- 248.065266 154.4
[M]+ 227.09005142 149.1
[M]- 227.09114858 149.1
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.