CID 55500

86490-23-5

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂OS

SMILES

CN1CCN(CC1)[C@@H]2[C@@H](C3=CC=CC=C3SC4=C2C=C(C=C4)Cl)O

InChI

InChI=1S/C19H21ClN2OS/c1-21-8-10-22(11-9-21)18-15-12-13(20)6-7-17(15)24-16-5-3-2-4-14(16)19(18)23/h2-7,12,18-19,23H,8-11H2,1H3/t18-,19+/m0/s1

InChIKey

OVNZTTBAKVYWJE-RBUKOAKNSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 360.10632 Da
Monoisotopic Mass: 3.2
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]+	361.113596	182.3
[M+Na]+	383.095538	189.8
[M-H]-	359.099044	186.9
[M+NH4]+	378.140143	194.8
[M+K]+	399.069478	186.8
[M+H-H2O]+	343.103580	174.5
[M+HCOO]-	405.104521	185.9
[M+CH3COO]-	419.120171	190.6
[M+Na-2H]-	381.080986	182.8
[M]+	360.10577142	179.0
[M]-	360.10686858	179.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.