CID 3086712

Brn 4762477

Structural Information

Molecular Formula
C18H19NO4S
SMILES
CCOC1CCC(=O)N1S(=O)(=O)C2=CC=C(C=C2)C3=CC=CC=C3
InChI
InChI=1S/C18H19NO4S/c1-2-23-18-13-12-17(20)19(18)24(21,22)16-10-8-15(9-11-16)14-6-4-3-5-7-14/h3-11,18H,2,12-13H2,1H3
InChIKey
QMMGIQHZVHQPFD-UHFFFAOYSA-N
Compound name
5-ethoxy-1-(4-phenylphenyl)sulfonylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

345.1035 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.11078 180.4
[M+Na]+ 368.09272 188.3
[M-H]- 344.09622 189.2
[M+NH4]+ 363.13732 194.4
[M+K]+ 384.06666 183.7
[M+H-H2O]+ 328.10076 172.5
[M+HCOO]- 390.10170 196.4
[M+CH3COO]- 404.11735 206.6
[M+Na-2H]- 366.07817 180.5
[M]+ 345.10295 183.4
[M]- 345.10405 183.4
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

No patent data available for this compound.