CID 3078169

2-pyrrolidinone, 3,5-diethoxy-1-(phenylsulfonyl)-, trans-

Structural Information

Molecular Formula
C14H19NO5S
SMILES
CCO[C@@H]1C[C@H](N(C1=O)S(=O)(=O)C2=CC=CC=C2)OCC
InChI
InChI=1S/C14H19NO5S/c1-3-19-12-10-13(20-4-2)15(14(12)16)21(17,18)11-8-6-5-7-9-11/h5-9,12-13H,3-4,10H2,1-2H3/t12-,13-/m1/s1
InChIKey
KDNRJXBCWHXSCW-CHWSQXEVSA-N
Compound name
(3R,5R)-1-(benzenesulfonyl)-3,5-diethoxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.0984 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.10568 170.3
[M+Na]+ 336.08762 178.3
[M-H]- 312.09112 176.0
[M+NH4]+ 331.13222 186.1
[M+K]+ 352.06156 175.6
[M+H-H2O]+ 296.09566 163.7
[M+HCOO]- 358.09660 186.3
[M+CH3COO]- 372.11225 200.8
[M+Na-2H]- 334.07307 170.5
[M]+ 313.09785 176.0
[M]- 313.09895 176.0
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.