CID 3056440

N-desmethyl-methixen

Structural Information

Molecular Formula

C₁₉H₂₁NS

SMILES

C1CC(CNC1)CC2C3=CC=CC=C3SC4=CC=CC=C24

InChI

InChI=1S/C19H21NS/c1-3-9-18-15(7-1)17(12-14-6-5-11-20-13-14)16-8-2-4-10-19(16)21-18/h1-4,7-10,14,17,20H,5-6,11-13H2

InChIKey

ZHCRQQSQDOVNFC-UHFFFAOYSA-N

Compound name

3-(9H-thioxanthen-9-ylmethyl)piperidine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 295.13947 Da
Monoisotopic Mass: 4.5
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]+	296.146746	164.6
[M+Na]+	318.128688	169.7
[M-H]-	294.132194	168.6
[M+NH4]+	313.173293	180.0
[M+K]+	334.102628	162.4
[M+H-H2O]+	278.136730	156.3
[M+HCOO]-	340.137671	173.6
[M+CH3COO]-	354.153321	173.6
[M+Na-2H]-	316.114136	168.2
[M]+	295.13892142	159.1
[M]-	295.14001858	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe