CID 3085156

Tamitinol

Structural Information

Molecular Formula

C₁₁H₁₈N₂OS

SMILES

CCNCC1=C(C(=NC=C1CSC)C)O

InChI

InChI=1S/C11H18N2OS/c1-4-12-6-10-9(7-15-3)5-13-8(2)11(10)14/h5,12,14H,4,6-7H2,1-3H3

InChIKey

VGWRNXUFWFDSCH-UHFFFAOYSA-N

Compound name

4-(ethylaminomethyl)-2-methyl-5-(methylsulfanylmethyl)pyridin-3-ol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 6
References: 65
Patents: 226.11398 Da
Monoisotopic Mass: 1.2
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]+	227.121256	149.9
[M+Na]+	249.103198	158.0
[M-H]-	225.106704	151.3
[M+NH4]+	244.147803	167.2
[M+K]+	265.077138	153.8
[M+H-H2O]+	209.111240	143.3
[M+HCOO]-	271.112181	166.9
[M+CH3COO]-	285.127831	191.5
[M+Na-2H]-	247.088646	151.7
[M]+	226.11343142	153.1
[M]-	226.11452858	153.1

Literature stripe

literature stripe

Patent stripe

patents stripe