CID 107593

Perathiepin

Structural Information

Molecular Formula

C₁₉H₂₂N₂S

SMILES

CN1CCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24

InChI

InChI=1S/C19H22N2S/c1-20-10-12-21(13-11-20)17-14-15-6-2-4-8-18(15)22-19-9-5-3-7-16(17)19/h2-9,17H,10-14H2,1H3

InChIKey

MYFNXITXHNLSJY-UHFFFAOYSA-N

Compound name

1-(5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 144
Patents: 310.15036 Da
Monoisotopic Mass: 3.7
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]+	311.15764	173.4
[M+Na]+	333.13958	186.3
[M+NH4]+	328.18418	183.1
[M+K]+	349.11352	176.4
[M-H]-	309.14308	178.8
[M+Na-2H]-	331.12503	180.2
[M]+	310.14981	177.5
[M]-	310.15091	177.5

Literature stripe

literature stripe

Patent stripe

patents stripe