CID 39400

Dibenzo(b,f)thiepin-2-ol, 10,11-dihydro-11-(4-methyl-1-piperazinyl)-, dihydrochloride

Structural Information

Molecular Formula

C₁₉H₂₂N₂OS

SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)O

InChI

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

InChIKey

HLZRSQNTVVDTJO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 326.1453 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]+	327.152576	177.0
[M+Na]+	349.134518	182.3
[M-H]-	325.138024	181.5
[M+NH4]+	344.179123	189.4
[M+K]+	365.108458	180.1
[M+H-H2O]+	309.142560	169.1
[M+HCOO]-	371.143501	184.7
[M+CH3COO]-	385.159151	185.2
[M+Na-2H]-	347.119966	178.4
[M]+	326.14475142	171.3
[M]-	326.14584858	171.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.