CID 3062386

3-(4-morpholinylmethyl)benzo(c)thiophen-1(3h)-one hydrochloride

Structural Information

Molecular Formula

C₁₃H₁₅NO₂S

SMILES

C1COCCN1CC2C3=CC=CC=C3C(=O)S2

InChI

InChI=1S/C13H15NO2S/c15-13-11-4-2-1-3-10(11)12(17-13)9-14-5-7-16-8-6-14/h1-4,12H,5-9H2

InChIKey

DFZYARJKDWBGPF-UHFFFAOYSA-N

Compound name

3-(morpholin-4-ylmethyl)-3H-2-benzothiophen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.08235 Da
Monoisotopic Mass: 1.6
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]+	250.089626	153.7
[M+Na]+	272.071568	160.8
[M-H]-	248.075074	160.1
[M+NH4]+	267.116173	171.6
[M+K]+	288.045508	158.3
[M+H-H2O]+	232.079610	147.2
[M+HCOO]-	294.080551	167.1
[M+CH3COO]-	308.096201	165.6
[M+Na-2H]-	270.057016	155.2
[M]+	249.08180142	152.9
[M]-	249.08289858	152.9

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.