CID 64794

Isothiazolo(5,4-b)pyridin-3(2h)-one, 4,6-dimethyl-2-(4-(4-(2-pyrimidinyl)-1-piperazinyl)butyl)-, 1,1-dioxide

Structural Information

Molecular Formula
C20H26N6O3S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2(=O)=O)CCCCN3CCN(CC3)C4=NC=CC=N4)C
InChI
InChI=1S/C20H26N6O3S/c1-15-14-16(2)23-18-17(15)19(27)26(30(18,28)29)9-4-3-8-24-10-12-25(13-11-24)20-21-6-5-7-22-20/h5-7,14H,3-4,8-13H2,1-2H3
InChIKey
APFFNPIZYKWLFR-UHFFFAOYSA-N
Compound name
4,6-dimethyl-1,1-dioxo-2-[4-(4-pyrimidin-2-ylpiperazin-1-yl)butyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

430.1787 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.18598 203.5
[M+Na]+ 453.16792 213.2
[M-H]- 429.17142 206.4
[M+NH4]+ 448.21252 210.5
[M+K]+ 469.14186 206.0
[M+H-H2O]+ 413.17596 192.5
[M+HCOO]- 475.17690 210.4
[M+CH3COO]- 489.19255 210.6
[M+Na-2H]- 451.15337 201.2
[M]+ 430.17815 206.1
[M]- 430.17925 206.1
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.