CID 3067362

N,n-diethyl-11h-dibenzo(b,e)(1,4)oxathiepin-11-ethanamine

Structural Information

Molecular Formula

C₁₉H₂₃NOS

SMILES

CCN(CC)CCC1C2=CC=CC=C2SC3=CC=CC=C3O1

InChI

InChI=1S/C19H23NOS/c1-3-20(4-2)14-13-16-15-9-5-7-11-18(15)22-19-12-8-6-10-17(19)21-16/h5-12,16H,3-4,13-14H2,1-2H3

InChIKey

MBGLBBVRZGIUDD-UHFFFAOYSA-N

Compound name

2-(6H-benzo[c][1,5]benzoxathiepin-6-yl)-N,N-diethylethanamine

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 313.15002 Da
Monoisotopic Mass: 4.7
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]+	314.157296	172.2
[M+Na]+	336.139238	176.9
[M-H]-	312.142744	179.7
[M+NH4]+	331.183843	187.7
[M+K]+	352.113178	178.1
[M+H-H2O]+	296.147280	166.5
[M+HCOO]-	358.148221	187.1
[M+CH3COO]-	372.163871	182.6
[M+Na-2H]-	334.124686	176.4
[M]+	313.14947142	173.8
[M]-	313.15056858	173.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe