CID 28688

Metizoline

Structural Information

Molecular Formula

C₁₃H₁₄N₂S

SMILES

CC1=C(C2=CC=CC=C2S1)CC3=NCCN3

InChI

InChI=1S/C13H14N2S/c1-9-11(8-13-14-6-7-15-13)10-4-2-3-5-12(10)16-9/h2-5H,6-8H2,1H3,(H,14,15)

InChIKey

NDNKHWUXXOFHTD-UHFFFAOYSA-N

Compound name

2-[(2-methyl-1-benzothiophen-3-yl)methyl]-4,5-dihydro-1H-imidazole

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 22
References: 6513
Patents: 230.08777 Da
Monoisotopic Mass: 2.2
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]+	231.09505	149.8
[M+Na]+	253.07699	163.2
[M+NH4]+	248.12159	159.6
[M+K]+	269.05093	156.9
[M-H]-	229.08049	153.4
[M+Na-2H]-	251.06244	156.6
[M]+	230.08722	153.3
[M]-	230.08832	153.3

Literature stripe

literature stripe

Patent stripe

patents stripe