CID 598402

Hydroxyipronidazole

Structural Information

Molecular Formula

C₇H₁₁N₃O₃

SMILES

CC(C)(C1=NC=C(N1C)[N+](=O)[O-])O

InChI

InChI=1S/C7H11N3O3/c1-7(2,11)6-8-4-5(9(6)3)10(12)13/h4,11H,1-3H3

InChIKey

DTHPMNDYKOSVFR-UHFFFAOYSA-N

Compound name

2-(1-methyl-5-nitroimidazol-2-yl)propan-2-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 32
Patents: 185.08005 Da
Monoisotopic Mass: -0.5
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]+	186.087326	137.2
[M+Na]+	208.069268	145.9
[M-H]-	184.072774	138.0
[M+NH4]+	203.113873	155.2
[M+K]+	224.043208	140.8
[M+H-H2O]+	168.077310	136.1
[M+HCOO]-	230.078251	159.0
[M+CH3COO]-	244.093901	173.7
[M+Na-2H]-	206.054716	145.3
[M]+	185.07950142	136.5
[M]-	185.08059858	136.5

Literature stripe

literature stripe

Patent stripe

patents stripe