CID 3068878

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

Structural Information

Molecular Formula
C12H13NOS
SMILES
CN1CCCC12C3=CC=CC=C3C(=S)O2
InChI
InChI=1S/C12H13NOS/c1-13-8-4-7-12(13)10-6-3-2-5-9(10)11(15)14-12/h2-3,5-6H,4,7-8H2,1H3
InChIKey
XRMFQXXPQFUPQI-UHFFFAOYSA-N
Compound name
1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

219.0718 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 220.07908 146.9
[M+Na]+ 242.06102 157.5
[M-H]- 218.06452 153.6
[M+NH4]+ 237.10562 170.9
[M+K]+ 258.03496 154.8
[M+H-H2O]+ 202.06906 142.6
[M+HCOO]- 264.07000 162.7
[M+CH3COO]- 278.08565 160.8
[M+Na-2H]- 240.04647 148.9
[M]+ 219.07125 148.0
[M]- 219.07235 148.0
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.