CID 510456

Chembl41349

Structural Information

Molecular Formula
C21H21NO5S
SMILES
CS(=O)(=O)CCCN1C(=O)C(C2=CC=CC=C2C1=O)CC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H21NO5S/c1-28(26,27)13-7-12-22-20(24)17-11-6-5-10-16(17)18(21(22)25)14-19(23)15-8-3-2-4-9-15/h2-6,8-11,18H,7,12-14H2,1H3
InChIKey
VNYZAGJCFWQSQK-UHFFFAOYSA-N
Compound name
2-(3-methylsulfonylpropyl)-4-phenacyl-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

399.11404 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.12132 192.1
[M+Na]+ 422.10326 199.0
[M-H]- 398.10676 197.6
[M+NH4]+ 417.14786 202.8
[M+K]+ 438.07720 193.7
[M+H-H2O]+ 382.11130 183.5
[M+HCOO]- 444.11224 203.8
[M+CH3COO]- 458.12789 220.3
[M+Na-2H]- 420.08871 193.1
[M]+ 399.11349 196.3
[M]- 399.11459 196.3
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.