CID 3086717

Brn 4763554

Structural Information

Molecular Formula
C19H21NO4S
SMILES
CC(C)OC1CCC(=O)N1S(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C19H21NO4S/c1-14(2)24-19-13-12-18(21)20(19)25(22,23)17-10-8-16(9-11-17)15-6-4-3-5-7-15/h3-11,14,19H,12-13H2,1-2H3
InChIKey
JHQBVDHIWKARRA-UHFFFAOYSA-N
Compound name
1-(4-phenylphenyl)sulfonyl-5-propan-2-yloxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

359.11914 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.12642 184.1
[M+Na]+ 382.10836 191.2
[M-H]- 358.11186 192.9
[M+NH4]+ 377.15296 197.5
[M+K]+ 398.08230 187.0
[M+H-H2O]+ 342.11640 176.3
[M+HCOO]- 404.11734 198.7
[M+CH3COO]- 418.13299 210.4
[M+Na-2H]- 380.09381 182.9
[M]+ 359.11859 187.0
[M]- 359.11969 187.0
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.