CID 204400

Brn 0625704

Structural Information

Molecular Formula

C₁₉H₂₂N₂OS

SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3S(=O)C4=CC=CC=C24

InChI

InChI=1S/C19H22N2OS/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)23(22)19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3

InChIKey

BHAKJPQDXBSRNS-UHFFFAOYSA-N

Compound name

5-(4-methylpiperazin-1-yl)-5,6-dihydrobenzo[b][1]benzothiepine 11-oxide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 326.1453 Da
Monoisotopic Mass: 2.4
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]+	327.152576	177.1
[M+Na]+	349.134518	183.1
[M-H]-	325.138024	182.9
[M+NH4]+	344.179123	190.1
[M+K]+	365.108458	181.0
[M+H-H2O]+	309.142560	168.9
[M+HCOO]-	371.143501	186.3
[M+CH3COO]-	385.159151	185.8
[M+Na-2H]-	347.119966	178.6
[M]+	326.14475142	172.3
[M]-	326.14584858	172.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.