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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	228.09788	148.2
[M+Na]+	250.07982	157.7
[M+NH4]+	245.12442	153.2
[M+K]+	266.05376	158.3
[M-H]-	226.08332	147.4
[M+Na-2H]-	248.06527	150.7
[M]+	227.09005	148.7
[M]-	227.09115	148.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.