CID 3045674

Vufb10,053

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₂S₂

SMILES

CS(=O)C1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCO

InChI

InChI=1S/C21H26N2O2S2/c1-27(25)17-6-7-21-18(15-17)19(14-16-4-2-3-5-20(16)26-21)23-10-8-22(9-11-23)12-13-24/h2-7,15,19,24H,8-14H2,1H3

InChIKey

MADGGAJXRCTMGA-UHFFFAOYSA-N

Compound name

2-[4-(3-methylsulfinyl-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]ethanol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 402.1436 Da
Monoisotopic Mass: 2.1
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	192.3
[M+Na]+	425.132818	195.6
[M-H]-	401.136324	195.4
[M+NH4]+	420.177423	201.5
[M+K]+	441.106758	193.4
[M+H-H2O]+	385.140860	184.8
[M+HCOO]-	447.141801	193.6
[M+CH3COO]-	461.157451	198.2
[M+Na-2H]-	423.118266	191.1
[M]+	402.14305142	188.2
[M]-	402.14414858	188.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.