CID 3078172

1-benzenesulphonyl-2-oxo-5-isopropylthio-pyrrolidine

Structural Information

Molecular Formula
C13H17NO3S2
SMILES
CC(C)SC1CCC(=O)N1S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C13H17NO3S2/c1-10(2)18-13-9-8-12(15)14(13)19(16,17)11-6-4-3-5-7-11/h3-7,10,13H,8-9H2,1-2H3
InChIKey
GFRNBOPKZMLATI-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-5-propan-2-ylsulfanylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

299.06497 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.07225 167.7
[M+Na]+ 322.05419 175.5
[M-H]- 298.05769 172.9
[M+NH4]+ 317.09879 184.1
[M+K]+ 338.02813 171.1
[M+H-H2O]+ 282.06223 161.7
[M+HCOO]- 344.06317 177.2
[M+CH3COO]- 358.07882 197.7
[M+Na-2H]- 320.03964 165.7
[M]+ 299.06442 170.2
[M]- 299.06552 170.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe