CID 3086730

5-acetoxy-1-phenylsulfonyl-2-pyrrolidinone

Structural Information

Molecular Formula
C12H13NO5S
SMILES
CC(=O)OC1CCC(=O)N1S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C12H13NO5S/c1-9(14)18-12-8-7-11(15)13(12)19(16,17)10-5-3-2-4-6-10/h2-6,12H,7-8H2,1H3
InChIKey
WAGXHCZUAWDIGP-UHFFFAOYSA-N
Compound name
[1-(benzenesulfonyl)-5-oxopyrrolidin-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

283.05145 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 284.05873 161.2
[M+Na]+ 306.04067 169.2
[M-H]- 282.04417 167.1
[M+NH4]+ 301.08527 177.7
[M+K]+ 322.01461 167.0
[M+H-H2O]+ 266.04871 154.9
[M+HCOO]- 328.04965 177.0
[M+CH3COO]- 342.06530 193.0
[M+Na-2H]- 304.02612 161.8
[M]+ 283.05090 164.4
[M]- 283.05200 164.4
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

patents stripe