CID 3086710

111711-77-4

Structural Information

Molecular Formula
C14H17NO6S
SMILES
CCOC1CCC(=O)N1S(=O)(=O)C2=CC=CC(=C2)C(=O)OC
InChI
InChI=1S/C14H17NO6S/c1-3-21-13-8-7-12(16)15(13)22(18,19)11-6-4-5-10(9-11)14(17)20-2/h4-6,9,13H,3,7-8H2,1-2H3
InChIKey
JVIJGLWKOSWMFI-UHFFFAOYSA-N
Compound name
methyl 3-(2-ethoxy-5-oxopyrrolidin-1-yl)sulfonylbenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

327.07767 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.08495 172.0
[M+Na]+ 350.06689 179.6
[M-H]- 326.07039 177.8
[M+NH4]+ 345.11149 186.9
[M+K]+ 366.04083 177.6
[M+H-H2O]+ 310.07493 165.5
[M+HCOO]- 372.07587 187.3
[M+CH3COO]- 386.09152 202.4
[M+Na-2H]- 348.05234 171.5
[M]+ 327.07712 177.7
[M]- 327.07822 177.7
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.