CID 3066889

Brn 4757576

Structural Information

Molecular Formula
C13H17NO5S
SMILES
CCOC1CCC(=O)N1S(=O)(=O)C2=CC=C(C=C2)OC
InChI
InChI=1S/C13H17NO5S/c1-3-19-13-9-8-12(15)14(13)20(16,17)11-6-4-10(18-2)5-7-11/h4-7,13H,3,8-9H2,1-2H3
InChIKey
IVUHPMCTIQUPFF-UHFFFAOYSA-N
Compound name
5-ethoxy-1-(4-methoxyphenyl)sulfonylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

299.08273 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.09001 165.9
[M+Na]+ 322.07195 174.3
[M-H]- 298.07545 171.8
[M+NH4]+ 317.11655 182.2
[M+K]+ 338.04589 171.9
[M+H-H2O]+ 282.07999 159.5
[M+HCOO]- 344.08093 182.2
[M+CH3COO]- 358.09658 197.8
[M+Na-2H]- 320.05740 166.5
[M]+ 299.08218 171.3
[M]- 299.08328 171.3
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