CID 118753609

Chembl3544498

Structural Information

Molecular Formula

C₂₀H₂₄N₂S₂

SMILES

CN1CCCCC1CCN2C3=CC=CC=C3SC4=C2C=C(C=C4)S

InChI

InChI=1S/C20H24N2S2/c1-21-12-5-4-6-15(21)11-13-22-17-7-2-3-8-19(17)24-20-10-9-16(23)14-18(20)22/h2-3,7-10,14-15,23H,4-6,11-13H2,1H3

InChIKey

DCXXSSIALADGCY-UHFFFAOYSA-N

Compound name

10-[2-(1-methylpiperidin-2-yl)ethyl]phenothiazine-2-thiol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 356.1381 Da
Monoisotopic Mass: 5.5
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]+	357.14538	177.1
[M+Na]+	379.12732	184.0
[M-H]-	355.13082	180.8
[M+NH4]+	374.17192	190.3
[M+K]+	395.10126	176.4
[M+H-H2O]+	339.13536	168.7
[M+HCOO]-	401.13630	180.8
[M+CH3COO]-	415.15195	185.4
[M+Na-2H]-	377.11277	178.1
[M]+	356.13755	176.2
[M]-	356.13865	176.2

Literature stripe

literature stripe

Patent stripe

patents stripe