CID 5279029

Chembl191155

Structural Information

Molecular Formula

C₁₉H₁₉N₃O₂S

SMILES

CC1=NC=C(N1CCSC(C2=CC=CC=C2)C3=CC=CC=C3)[N+](=O)[O-]

InChI

InChI=1S/C19H19N3O2S/c1-15-20-14-18(22(23)24)21(15)12-13-25-19(16-8-4-2-5-9-16)17-10-6-3-7-11-17/h2-11,14,19H,12-13H2,1H3

InChIKey

VMWDSEAJSUHMKI-UHFFFAOYSA-N

Compound name

1-(2-benzhydrylsulfanylethyl)-2-methyl-5-nitroimidazole

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 353.1198 Da
Monoisotopic Mass: 4.1
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]+	354.127076	182.8
[M+Na]+	376.109018	188.2
[M-H]-	352.112524	190.0
[M+NH4]+	371.153623	193.9
[M+K]+	392.082958	178.4
[M+H-H2O]+	336.117060	177.3
[M+HCOO]-	398.118001	200.0
[M+CH3COO]-	412.133651	206.3
[M+Na-2H]-	374.094466	184.5
[M]+	353.11925142	183.2
[M]-	353.12034858	183.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.