CID 68944

Ternidazole

Structural Information

Molecular Formula

C₇H₁₁N₃O₃

SMILES

CC1=NC=C(N1CCCO)[N+](=O)[O-]

InChI

InChI=1S/C7H11N3O3/c1-6-8-5-7(10(12)13)9(6)3-2-4-11/h5,11H,2-4H2,1H3

InChIKey

DUOHVNSMLSPTMI-UHFFFAOYSA-N

Compound name

3-(2-methyl-5-nitroimidazol-1-yl)propan-1-ol

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 155
Patents: 185.08005 Da
Monoisotopic Mass: -1.1
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]+	186.08733	137.5
[M+Na]+	208.06927	145.8
[M-H]-	184.07277	137.8
[M+NH4]+	203.11387	155.3
[M+K]+	224.04321	140.2
[M+H-H2O]+	168.07731	135.4
[M+HCOO]-	230.07825	160.8
[M+CH3COO]-	244.09390	173.6
[M+Na-2H]-	206.05472	144.2
[M]+	185.07950	137.3
[M]-	185.08060	137.3

Literature stripe

literature stripe

Patent stripe

patents stripe