CID 69715

Isometronidazole

Structural Information

Molecular Formula

C₆H₉N₃O₃

SMILES

CC1=NC(=CN1CCO)[N+](=O)[O-]

InChI

InChI=1S/C6H9N3O3/c1-5-7-6(9(11)12)4-8(5)2-3-10/h4,10H,2-3H2,1H3

InChIKey

RSXWJXPKLRYMHW-UHFFFAOYSA-N

Compound name

2-(2-methyl-4-nitroimidazol-1-yl)ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 12
References: 59
Patents: 171.06439 Da
Monoisotopic Mass: -0.6
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]+	172.07167	132.6
[M+Na]+	194.05361	143.9
[M+NH4]+	189.09821	139.1
[M+K]+	210.02755	144.1
[M-H]-	170.05711	132.9
[M+Na-2H]-	192.03906	136.5
[M]+	171.06384	133.8
[M]-	171.06494	133.8

Literature stripe

literature stripe

Patent stripe

patents stripe