CID 510455

Chembl290812

Structural Information

Molecular Formula
C21H21NO3S
SMILES
CSCCCN1C(=O)C(C2=CC=CC=C2C1=O)CC(=O)C3=CC=CC=C3
InChI
InChI=1S/C21H21NO3S/c1-26-13-7-12-22-20(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
IUOREPYUPVFRTJ-UHFFFAOYSA-N
Compound name
2-(3-methylsulfanylpropyl)-4-phenacyl-4H-isoquinoline-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.1242 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.13148 186.1
[M+Na]+ 390.11342 192.8
[M-H]- 366.11692 191.5
[M+NH4]+ 385.15802 198.5
[M+K]+ 406.08736 186.7
[M+H-H2O]+ 350.12146 177.2
[M+HCOO]- 412.12240 198.8
[M+CH3COO]- 426.13805 216.8
[M+Na-2H]- 388.09887 185.6
[M]+ 367.12365 189.4
[M]- 367.12475 189.4
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.