CID 24847522

96020-51-8

Structural Information

Molecular Formula

C₁₈H₂₁N₃OS

SMILES

CCNC(=O)N(CC)C1C2=C(CSC3=CC=CC=C13)N=CC=C2

InChI

InChI=1S/C18H21N3OS/c1-3-19-18(22)21(4-2)17-13-9-7-11-20-15(13)12-23-16-10-6-5-8-14(16)17/h5-11,17H,3-4,12H2,1-2H3,(H,19,22)

InChIKey

XXDUQGDVTBUPJY-UHFFFAOYSA-N

Compound name

1-(5,11-dihydro-[1]benzothiepino[3,4-b]pyridin-11-yl)-1,3-diethylurea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 327.14053 Da
Monoisotopic Mass: 2.5
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]+	328.147806	175.0
[M+Na]+	350.129748	179.3
[M-H]-	326.133254	180.8
[M+NH4]+	345.174353	189.5
[M+K]+	366.103688	180.2
[M+H-H2O]+	310.137790	167.8
[M+HCOO]-	372.138731	189.9
[M+CH3COO]-	386.154381	184.5
[M+Na-2H]-	348.115196	179.0
[M]+	327.13998142	174.4
[M]-	327.14107858	174.4

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.