CID 3068881

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

Structural Information

Molecular Formula
C12H12ClNOS
SMILES
CN1CCCC12C3=C(C=CC(=C3)Cl)C(=S)O2
InChI
InChI=1S/C12H12ClNOS/c1-14-6-2-5-12(14)10-7-8(13)3-4-9(10)11(16)15-12/h3-4,7H,2,5-6H2,1H3
InChIKey
TUPKYRVTDAYMMS-UHFFFAOYSA-N
Compound name
5-chloro-1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

253.0328 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 254.040076 155.0
[M+Na]+ 276.022018 166.9
[M-H]- 252.025524 161.9
[M+NH4]+ 271.066623 178.6
[M+K]+ 291.995958 162.6
[M+H-H2O]+ 236.030060 151.3
[M+HCOO]- 298.031001 166.0
[M+CH3COO]- 312.046651 168.6
[M+Na-2H]- 274.007466 155.7
[M]+ 253.03225142 158.2
[M]- 253.03334858 158.2
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.