CID 207296

34770-77-9

Structural Information

Molecular Formula

C₂₂H₂₈N₂O₂S

SMILES

COC1=CC2=C(C=C1)SC3=CC=CC=C3CC2N4CCN(CC4)CCCO

InChI

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

InChIKey

QLLPMKXGTXHYPG-UHFFFAOYSA-N

Compound name

3-[4-(3-methoxy-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)piperazin-1-yl]propan-1-ol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 384.18716 Da
Monoisotopic Mass: 3.4
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	192.3
[M+Na]+	407.176378	196.0
[M-H]-	383.179884	196.1
[M+NH4]+	402.220983	202.3
[M+K]+	423.150318	194.0
[M+H-H2O]+	367.184420	183.6
[M+HCOO]-	429.185361	199.1
[M+CH3COO]-	443.201011	199.0
[M+Na-2H]-	405.161826	192.4
[M]+	384.18661142	188.7
[M]-	384.18770858	188.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe