CID 510459

Ly353353

Structural Information

Molecular Formula
C20H19NO3S
SMILES
CSCCCN1C(=O)C(C2=CC=CC=C2C1=O)C(=O)C3=CC=CC=C3
InChI
InChI=1S/C20H19NO3S/c1-25-13-7-12-21-19(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
WHEFYIVOUJOHCW-UHFFFAOYSA-N
Compound name
4-benzoyl-2-(3-methylsulfanylpropyl)-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

353.10855 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.11583 181.8
[M+Na]+ 376.09777 188.9
[M-H]- 352.10127 187.4
[M+NH4]+ 371.14237 194.7
[M+K]+ 392.07171 183.1
[M+H-H2O]+ 336.10581 173.1
[M+HCOO]- 398.10675 194.7
[M+CH3COO]- 412.12240 213.9
[M+Na-2H]- 374.08322 181.7
[M]+ 353.10800 184.7
[M]- 353.10910 184.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.