CID 3068898

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

Structural Information

Molecular Formula
C12H12BrNOS
SMILES
CN1CCCC12C3=C(C=C(C=C3)Br)C(=S)O2
InChI
InChI=1S/C12H12BrNOS/c1-14-6-2-5-12(14)10-4-3-8(13)7-9(10)11(16)15-12/h3-4,7H,2,5-6H2,1H3
InChIKey
YGIIAEZKVAHPJO-UHFFFAOYSA-N
Compound name
6-bromo-1'-methylspiro[2-benzofuran-3,2'-pyrrolidine]-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

296.9823 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.989576 154.2
[M+Na]+ 319.971518 169.0
[M-H]- 295.975024 163.9
[M+NH4]+ 315.016123 179.1
[M+K]+ 335.945458 158.6
[M+H-H2O]+ 279.979560 157.0
[M+HCOO]- 341.980501 168.5
[M+CH3COO]- 355.996151 170.0
[M+Na-2H]- 317.956966 157.5
[M]+ 296.98175142 174.6
[M]- 296.98284858 174.6
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.