CID 3068896

1'-(4-chlorophenyl)spiro(benzo(c)thiophene-1(3h),2'-pyrrolidin)-3-one

Structural Information

Molecular Formula
C17H14ClNOS
SMILES
C1CC2(C3=CC=CC=C3C(=S)O2)N(C1)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C17H14ClNOS/c18-12-6-8-13(9-7-12)19-11-3-10-17(19)15-5-2-1-4-14(15)16(21)20-17/h1-2,4-9H,3,10-11H2
InChIKey
IPKIPCGFGYKGCK-UHFFFAOYSA-N
Compound name
1'-(4-chlorophenyl)spiro[2-benzofuran-3,2'-pyrrolidine]-1-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

315.04846 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.05574 172.7
[M+Na]+ 338.03768 184.2
[M-H]- 314.04118 182.6
[M+NH4]+ 333.08228 193.4
[M+K]+ 354.01162 178.4
[M+H-H2O]+ 298.04572 167.3
[M+HCOO]- 360.04666 183.7
[M+CH3COO]- 374.06231 185.2
[M+Na-2H]- 336.02313 172.6
[M]+ 315.04791 175.4
[M]- 315.04901 175.4
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.