CID 208701

Octoclothepin n-oxide hydrochloride

Structural Information

Molecular Formula

C₁₉H₂₁ClN₂OS

SMILES

C[N+]1(CCN(CC1)C2CC3=CC=CC=C3SC4=C2C=C(C=C4)Cl)[O-]

InChI

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

InChIKey

CJKJEPBXTDYWHH-UHFFFAOYSA-N

Compound name

4-(3-chloro-5,6-dihydrobenzo[b][1]benzothiepin-5-yl)-1-methyl-1-oxidopiperazin-1-ium

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 360.10632 Da
Monoisotopic Mass: 3.8
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	182.8
[M+Na]+	383.095538	188.8
[M-H]-	359.099044	186.7
[M+NH4]+	378.140143	196.1
[M+K]+	399.069478	181.0
[M+H-H2O]+	343.103580	178.4
[M+HCOO]-	405.104521	186.3
[M+CH3COO]-	419.120171	203.5
[M+Na-2H]-	381.080986	186.1
[M]+	360.10577142	176.2
[M]-	360.10686858	176.2

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.