CID 3058250

74797-26-5

Structural Information

Molecular Formula

C₂₁H₂₆N₂OS

SMILES

CCCCCCNC(=O)NC1C2=CC=CC=C2CSC3=CC=CC=C13

InChI

InChI=1S/C21H26N2OS/c1-2-3-4-9-14-22-21(24)23-20-17-11-6-5-10-16(17)15-25-19-13-8-7-12-18(19)20/h5-8,10-13,20H,2-4,9,14-15H2,1H3,(H2,22,23,24)

InChIKey

WOWUIZDCLQJAIJ-UHFFFAOYSA-N

Compound name

1-(6,11-dihydrobenzo[c][1]benzothiepin-11-yl)-3-hexylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 354.17657 Da
Monoisotopic Mass: 5.0
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]+	355.183846	183.6
[M+Na]+	377.165788	186.3
[M-H]-	353.169294	188.6
[M+NH4]+	372.210393	197.6
[M+K]+	393.139728	185.4
[M+H-H2O]+	337.173830	177.4
[M+HCOO]-	399.174771	198.2
[M+CH3COO]-	413.190421	191.9
[M+Na-2H]-	375.151236	186.6
[M]+	354.17602142	182.3
[M]-	354.17711858	182.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.