CID 107337

Ns00126476

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂S

SMILES

CN1CCN(CC1)C2CC3=C(C=C(C=C3)Cl)SC4=CC=CC=C24

InChI

InChI=1S/C19H21ClN2S/c1-21-8-10-22(11-9-21)17-12-14-6-7-15(20)13-19(14)23-18-5-3-2-4-16(17)18/h2-7,13,17H,8-12H2,1H3

InChIKey

WUWQJTCTWGJDSK-UHFFFAOYSA-N

Compound name

1-(2-chloro-5,6-dihydrobenzo[b][1]benzothiepin-6-yl)-4-methylpiperazine

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 344.1114 Da
Monoisotopic Mass: 4.3
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]+	345.118676	179.1
[M+Na]+	367.100618	186.4
[M-H]-	343.104124	184.5
[M+NH4]+	362.145223	192.6
[M+K]+	383.074558	183.1
[M+H-H2O]+	327.108660	170.8
[M+HCOO]-	389.109601	183.8
[M+CH3COO]-	403.125251	187.8
[M+Na-2H]-	365.086066	180.2
[M]+	344.11085142	175.6
[M]-	344.11194858	175.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.