CID 3086708

Brn 4763960

Structural Information

Molecular Formula
C13H17NO6S2
SMILES
CCOC1CCC(=O)N1S(=O)(=O)C2=CC=CC(=C2)S(=O)(=O)C
InChI
InChI=1S/C13H17NO6S2/c1-3-20-13-8-7-12(15)14(13)22(18,19)11-6-4-5-10(9-11)21(2,16)17/h4-6,9,13H,3,7-8H2,1-2H3
InChIKey
QRNMKOLIGWORBL-UHFFFAOYSA-N
Compound name
5-ethoxy-1-(3-methylsulfonylphenyl)sulfonylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

347.04974 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 348.05702 178.1
[M+Na]+ 370.03896 186.5
[M-H]- 346.04246 183.5
[M+NH4]+ 365.08356 192.3
[M+K]+ 386.01290 182.7
[M+H-H2O]+ 330.04700 172.4
[M+HCOO]- 392.04794 188.0
[M+CH3COO]- 406.06359 203.4
[M+Na-2H]- 368.02441 178.8
[M]+ 347.04919 183.7
[M]- 347.05029 183.7
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.