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]+ 228.09788 149.1
[M+Na]+ 250.07982 155.4
[M-H]- 226.08332 148.9
[M+NH4]+ 245.12442 164.7
[M+K]+ 266.05376 149.8
[M+H-H2O]+ 210.08786 146.3
[M+HCOO]- 272.08880 171.1
[M+CH3COO]- 286.10445 179.6
[M+Na-2H]- 248.06527 154.4
[M]+ 227.09005 149.1
[M]- 227.09115 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.