CID 3073918

153804-42-3

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₂S

SMILES

COC1=CC=CC=C1N2CCN(CC2)CCOC3=CC=CC4=C3SCCC4

InChI

InChI=1S/C22H28N2O2S/c1-25-20-9-3-2-8-19(20)24-13-11-23(12-14-24)15-16-26-21-10-4-6-18-7-5-17-27-22(18)21/h2-4,6,8-10H,5,7,11-17H2,1H3

InChIKey

CKFZTRYKPWBKOO-UHFFFAOYSA-N

Compound name

1-[2-(3,4-dihydro-2H-thiochromen-8-yloxy)ethyl]-4-(2-methoxyphenyl)piperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 384.18716 Da
Monoisotopic Mass: 4.4
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]+	385.194436	191.0
[M+Na]+	407.176378	194.4
[M-H]-	383.179884	196.5
[M+NH4]+	402.220983	200.6
[M+K]+	423.150318	188.5
[M+H-H2O]+	367.184420	179.8
[M+HCOO]-	429.185361	199.5
[M+CH3COO]-	443.201011	198.1
[M+Na-2H]-	405.161826	191.1
[M]+	384.18661142	188.8
[M]-	384.18770858	188.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe