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]+ 220.079076 146.9
[M+Na]+ 242.061018 157.5
[M-H]- 218.064524 153.6
[M+NH4]+ 237.105623 170.9
[M+K]+ 258.034958 154.8
[M+H-H2O]+ 202.069060 142.6
[M+HCOO]- 264.070001 162.7
[M+CH3COO]- 278.085651 160.8
[M+Na-2H]- 240.046466 148.9
[M]+ 219.07125142 148.0
[M]- 219.07234858 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.