CID 3078168

2-pyrrolidinone, 3-hydroxy-5-(1-methylethoxy)-1-(phenylsulfonyl)-, trans-

Structural Information

Molecular Formula
C13H17NO5S
SMILES
CC(C)O[C@@H]1C[C@H](C(=O)N1S(=O)(=O)C2=CC=CC=C2)O
InChI
InChI=1S/C13H17NO5S/c1-9(2)19-12-8-11(15)13(16)14(12)20(17,18)10-6-4-3-5-7-10/h3-7,9,11-12,15H,8H2,1-2H3/t11-,12-/m1/s1
InChIKey
CHFYPZGPEFWXLA-VXGBXAGGSA-N
Compound name
(3R,5R)-1-(benzenesulfonyl)-3-hydroxy-5-propan-2-yloxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.08273 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09001 165.8
[M+Na]+ 322.07195 173.3
[M-H]- 298.07545 170.3
[M+NH4]+ 317.11655 181.2
[M+K]+ 338.04589 170.6
[M+H-H2O]+ 282.07999 159.8
[M+HCOO]- 344.08093 179.5
[M+CH3COO]- 358.09658 196.3
[M+Na-2H]- 320.05740 165.0
[M]+ 299.08218 168.7
[M]- 299.08328 168.7
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.