CID 510460

Ly353354

Structural Information

Molecular Formula
C20H19NO5S
SMILES
CS(=O)(=O)CCCN1C(=O)C(C2=CC=CC=C2C1=O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H19NO5S/c1-27(25,26)13-7-12-21-19(23)16-11-6-5-10-15(16)17(20(21)24)18(22)14-8-3-2-4-9-14/h2-6,8-11,17H,7,12-13H2,1H3
InChIKey
NDKMKIHWRIQWGH-UHFFFAOYSA-N
Compound name
4-benzoyl-2-(3-methylsulfonylpropyl)-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

385.0984 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.10568 187.7
[M+Na]+ 408.08762 195.1
[M-H]- 384.09112 193.5
[M+NH4]+ 403.13222 199.0
[M+K]+ 424.06156 190.0
[M+H-H2O]+ 368.09566 179.3
[M+HCOO]- 430.09660 199.8
[M+CH3COO]- 444.11225 217.4
[M+Na-2H]- 406.07307 189.3
[M]+ 385.09785 191.6
[M]- 385.09895 191.6
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.