CID 363681

Nsc628753

Structural Information

Molecular Formula
C20H17NO4S
SMILES
C1C2C(=CC(C1=O)N(C2=O)CC3=CC=CC=C3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C20H17NO4S/c22-18-11-16-19(26(24,25)15-9-5-2-6-10-15)12-17(18)21(20(16)23)13-14-7-3-1-4-8-14/h1-10,12,16-17H,11,13H2
InChIKey
MNUVVQLLWRCHGX-UHFFFAOYSA-N
Compound name
8-(benzenesulfonyl)-2-benzyl-2-azabicyclo[2.2.2]oct-7-ene-3,6-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

367.08783 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.09511 182.1
[M+Na]+ 390.07705 187.9
[M-H]- 366.08055 183.6
[M+NH4]+ 385.12165 197.4
[M+K]+ 406.05099 183.5
[M+H-H2O]+ 350.08509 174.5
[M+HCOO]- 412.08603 188.4
[M+CH3COO]- 426.10168 190.4
[M+Na-2H]- 388.06250 191.7
[M]+ 367.08728 188.1
[M]- 367.08838 188.1
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.