CID 3086718

1-(benzenesulfonyl)-5-butoxypyrrolidin-2-one

Structural Information

Molecular Formula
C14H19NO4S
SMILES
CCCCOC1CCC(=O)N1S(=O)(=O)C2=CC=CC=C2
InChI
InChI=1S/C14H19NO4S/c1-2-3-11-19-14-10-9-13(16)15(14)20(17,18)12-7-5-4-6-8-12/h4-8,14H,2-3,9-11H2,1H3
InChIKey
KFKUNINQJQROMR-UHFFFAOYSA-N
Compound name
1-(benzenesulfonyl)-5-butoxypyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

297.1035 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 298.110776 168.0
[M+Na]+ 320.092718 175.4
[M-H]- 296.096224 173.4
[M+NH4]+ 315.137323 184.3
[M+K]+ 336.066658 172.1
[M+H-H2O]+ 280.100760 161.2
[M+HCOO]- 342.101701 183.9
[M+CH3COO]- 356.117351 197.4
[M+Na-2H]- 318.078166 168.4
[M]+ 297.10295142 171.9
[M]- 297.10404858 171.9
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.