CID 3068883

6-methoxy-1'-methylspiro(benzo(c)thiophene-1(3h),2'-pyrrolidin)-3-one

Structural Information

Molecular Formula

C₁₃H₁₅NO₂S

SMILES

CN1CCCC12C3=C(C=CC(=C3)OC)C(=S)O2

InChI

InChI=1S/C13H15NO2S/c1-14-7-3-6-13(14)11-8-9(15-2)4-5-10(11)12(17)16-13/h4-5,8H,3,6-7H2,1-2H3

InChIKey

RLKLDWKSHCHMHZ-UHFFFAOYSA-N

Compound name

5-methoxy-1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-thione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 249.08235 Da
Monoisotopic Mass: 2.4
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	154.2
[M+Na]+	272.071568	165.0
[M-H]-	248.075074	161.1
[M+NH4]+	267.116173	177.3
[M+K]+	288.045508	162.6
[M+H-H2O]+	232.079610	150.1
[M+HCOO]-	294.080551	169.9
[M+CH3COO]-	308.096201	167.9
[M+Na-2H]-	270.057016	155.5
[M]+	249.08180142	157.6
[M]-	249.08289858	157.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.