CID 3086696

Brn 4760504

Structural Information

Molecular Formula
C16H17NO4S
SMILES
CCOC1CCC(=O)N1S(=O)(=O)C2=CC3=CC=CC=C3C=C2
InChI
InChI=1S/C16H17NO4S/c1-2-21-16-10-9-15(18)17(16)22(19,20)14-8-7-12-5-3-4-6-13(12)11-14/h3-8,11,16H,2,9-10H2,1H3
InChIKey
HDRBAFGMSGSRPZ-UHFFFAOYSA-N
Compound name
5-ethoxy-1-naphthalen-2-ylsulfonylpyrrolidin-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

319.08783 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 320.09511 172.7
[M+Na]+ 342.07705 181.5
[M-H]- 318.08055 179.3
[M+NH4]+ 337.12165 189.1
[M+K]+ 358.05099 177.4
[M+H-H2O]+ 302.08509 166.1
[M+HCOO]- 364.08603 187.7
[M+CH3COO]- 378.10168 202.4
[M+Na-2H]- 340.06250 174.7
[M]+ 319.08728 176.6
[M]- 319.08838 176.6
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.