CID 3072524

142934-83-6

Structural Information

Molecular Formula

C₁₈H₁₈N₂O₃S

SMILES

C1=CC=NC(=C1)C(=O)NCCOCC(C2=CC3=C(C=C2)SC=C3)O

InChI

InChI=1S/C18H18N2O3S/c21-16(13-4-5-17-14(11-13)6-10-24-17)12-23-9-8-20-18(22)15-3-1-2-7-19-15/h1-7,10-11,16,21H,8-9,12H2,(H,20,22)

InChIKey

RVPUXTCYXQXSCE-UHFFFAOYSA-N

Compound name

N-[2-[2-(1-benzothiophen-5-yl)-2-hydroxyethoxy]ethyl]pyridine-2-carboxamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 342.10382 Da
Monoisotopic Mass: 2.2
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]+	343.111096	177.7
[M+Na]+	365.093038	184.2
[M-H]-	341.096544	182.7
[M+NH4]+	360.137643	191.7
[M+K]+	381.066978	179.2
[M+H-H2O]+	325.101080	169.8
[M+HCOO]-	387.102021	194.8
[M+CH3COO]-	401.117671	207.4
[M+Na-2H]-	363.078486	180.2
[M]+	342.10327142	182.2
[M]-	342.10436858	182.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.