CID 3045670

Vufb10,044

Structural Information

Molecular Formula

C₂₁H₂₆N₂O₂S

SMILES

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

InChI

InChI=1S/C21H26N2O2S/c1-25-17-6-7-21-18(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

WHOLDQVFAWYZSG-UHFFFAOYSA-N

Compound name

2-[4-(3-methoxy-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: 370.1715 Da
Monoisotopic Mass: 3.0
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]+	371.178776	188.3
[M+Na]+	393.160718	192.4
[M-H]-	369.164224	192.3
[M+NH4]+	388.205323	198.8
[M+K]+	409.134658	190.6
[M+H-H2O]+	353.168760	179.8
[M+HCOO]-	415.169701	195.4
[M+CH3COO]-	429.185351	195.3
[M+Na-2H]-	391.146166	188.8
[M]+	370.17095142	184.4
[M]-	370.17204858	184.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.