CID 106665

Ro-07-0913

Structural Information

Molecular Formula

C₈H₁₃N₃O₄

SMILES

CCOCC(CN1C=CN=C1[N+](=O)[O-])O

InChI

InChI=1S/C8H13N3O4/c1-2-15-6-7(12)5-10-4-3-9-8(10)11(13)14/h3-4,7,12H,2,5-6H2,1H3

InChIKey

XLUFVYWWUQRZCL-UHFFFAOYSA-N

Compound name

1-ethoxy-3-(2-nitroimidazol-1-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 215.0906 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]+	216.09788	144.2
[M+Na]+	238.07982	153.9
[M+NH4]+	233.12442	149.7
[M+K]+	254.05376	154.8
[M-H]-	214.08332	143.7
[M+Na-2H]-	236.06527	147.1
[M]+	215.09005	144.9
[M]-	215.09115	144.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe