CID 199778

1-piperazinecarboxaldehyde, 4-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-, maleate (1:1)

Structural Information

Molecular Formula

C₁₉H₂₀N₂OS

SMILES

C1CN(CCN1C=O)C2CC3=CC=CC=C3SC4=CC=CC=C24

InChI

InChI=1S/C19H20N2OS/c22-14-20-9-11-21(12-10-20)17-13-15-5-1-3-7-18(15)23-19-8-4-2-6-16(17)19/h1-8,14,17H,9-13H2

InChIKey

WRNVHPZHWTVDSS-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 324.12964 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]+	325.136916	176.3
[M+Na]+	347.118858	181.5
[M-H]-	323.122364	181.7
[M+NH4]+	342.163463	189.1
[M+K]+	363.092798	179.3
[M+H-H2O]+	307.126900	167.9
[M+HCOO]-	369.127841	185.6
[M+CH3COO]-	383.143491	184.8
[M+Na-2H]-	345.104306	178.5
[M]+	324.12909142	171.1
[M]-	324.13018858	171.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe