CID 199733

1h-1,4-diazepine, hexahydro-1-(10,11-dihydrodibenzo(b,f)thiepin-10-yl)-4-methyl-, maleate (1:1)

Structural Information

Molecular Formula

C₂₀H₂₄N₂S

SMILES

CN1CCCN(CC1)C2CC3=CC=CC=C3SC4=CC=CC=C24

InChI

InChI=1S/C20H24N2S/c1-21-11-6-12-22(14-13-21)18-15-16-7-2-4-9-19(16)23-20-10-5-3-8-17(18)20/h2-5,7-10,18H,6,11-15H2,1H3

InChIKey

SKDXVNLUUVYCCM-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 324.16602 Da
Monoisotopic Mass: 4.1
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]+	325.173296	184.0
[M+Na]+	347.155238	190.0
[M-H]-	323.158744	190.7
[M+NH4]+	342.199843	195.7
[M+K]+	363.129178	188.1
[M+H-H2O]+	307.163280	178.1
[M+HCOO]-	369.164221	192.2
[M+CH3COO]-	383.179871	191.2
[M+Na-2H]-	345.140686	184.4
[M]+	324.16547142	177.2
[M]-	324.16656858	177.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.