CID 3068903

1'-ethylspiro(benzo(c)thiophene-1(3h),2'-pyrrolidin)-3-one

Structural Information

Molecular Formula
C13H15NOS
SMILES
CCN1CCCC12C3=CC=CC=C3C(=S)O2
InChI
InChI=1S/C13H15NOS/c1-2-14-9-5-8-13(14)11-7-4-3-6-10(11)12(16)15-13/h3-4,6-7H,2,5,8-9H2,1H3
InChIKey
MBGBKIDPKGCNDA-UHFFFAOYSA-N
Compound name
1'-ethylspiro[2-benzofuran-3,2'-pyrrolidine]-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

233.08743 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 234.09471 151.4
[M+Na]+ 256.07665 161.5
[M-H]- 232.08015 157.9
[M+NH4]+ 251.12125 174.8
[M+K]+ 272.05059 158.6
[M+H-H2O]+ 216.08469 146.8
[M+HCOO]- 278.08563 166.9
[M+CH3COO]- 292.10128 164.8
[M+Na-2H]- 254.06210 152.9
[M]+ 233.08688 152.8
[M]- 233.08798 152.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.