CID 471668

2-[3-(3,4-dihydro-1h-isoquinolin-2-yl)-2-hydroxy-propyl]-4,6-dimethyl-isothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C20H23N3O2S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CC(CN3CCC4=CC=CC=C4C3)O)C
InChI
InChI=1S/C20H23N3O2S/c1-13-9-14(2)21-19-18(13)20(25)23(26-19)12-17(24)11-22-8-7-15-5-3-4-6-16(15)10-22/h3-6,9,17,24H,7-8,10-12H2,1-2H3
InChIKey
SPNLGYHRBWKZBA-UHFFFAOYSA-N
Compound name
2-[3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]-4,6-dimethyl-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

369.1511 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 370.15838 187.4
[M+Na]+ 392.14032 197.2
[M-H]- 368.14382 191.2
[M+NH4]+ 387.18492 199.9
[M+K]+ 408.11426 190.3
[M+H-H2O]+ 352.14836 179.0
[M+HCOO]- 414.14930 197.8
[M+CH3COO]- 428.16495 196.7
[M+Na-2H]- 390.12577 187.1
[M]+ 369.15055 191.2
[M]- 369.15165 191.2
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.