CID 3058981

75883-72-6

Structural Information

Molecular Formula

C₁₉H₂₇N₃O₄S

SMILES

CNC(=S)NC1=C(C2=C(C(=C1OCCN3CCCCC3)OC)OC=C2)OC

InChI

InChI=1S/C19H27N3O4S/c1-20-19(27)21-14-15(23-2)13-7-11-25-16(13)18(24-3)17(14)26-12-10-22-8-5-4-6-9-22/h7,11H,4-6,8-10,12H2,1-3H3,(H2,20,21,27)

InChIKey

OVAYTNSHPSPCDK-UHFFFAOYSA-N

Compound name

1-[4,7-dimethoxy-6-(2-piperidin-1-ylethoxy)-1-benzofuran-5-yl]-3-methylthiourea

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 393.17224 Da
Monoisotopic Mass: 2.7
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]+	394.179516	191.9
[M+Na]+	416.161458	197.2
[M-H]-	392.164964	198.4
[M+NH4]+	411.206063	203.6
[M+K]+	432.135398	194.6
[M+H-H2O]+	376.169500	183.7
[M+HCOO]-	438.170441	207.1
[M+CH3COO]-	452.186091	223.5
[M+Na-2H]-	414.146906	192.2
[M]+	393.17169142	197.4
[M]-	393.17278858	197.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.