CID 118753627

Chembl3544900

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₂S₂

SMILES

CN1CCCCC1CCN2C3=CC=CC=C3S(=O)(=O)C4=C2C=C(C=C4)SC

InChI

InChI=1S/C21H26N2O2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)27(24,25)21-11-10-17(26-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

InChIKey

YVKXVUABTJSMKC-UHFFFAOYSA-N

Compound name

10-[2-(1-methylpiperidin-2-yl)ethyl]-2-methylsulfanylphenothiazine 5,5-dioxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 402.1436 Da
Monoisotopic Mass: 4.6
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]+	403.150876	188.9
[M+Na]+	425.132818	196.8
[M-H]-	401.136324	192.7
[M+NH4]+	420.177423	202.0
[M+K]+	441.106758	189.4
[M+H-H2O]+	385.140860	180.3
[M+HCOO]-	447.141801	192.7
[M+CH3COO]-	461.157451	196.9
[M+Na-2H]-	423.118266	190.7
[M]+	402.14305142	190.5
[M]-	402.14414858	190.5

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.