CID 463818

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

Structural Information

Molecular Formula
C20H25N5O2S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CC(CN3CCN(CC3)C4=CC=CC=N4)O)C
InChI
InChI=1S/C20H25N5O2S/c1-14-11-15(2)22-19-18(14)20(27)25(28-19)13-16(26)12-23-7-9-24(10-8-23)17-5-3-4-6-21-17/h3-6,11,16,26H,7-10,12-13H2,1-2H3
InChIKey
XFDILGBIYSHDAN-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]-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

399.17288 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.18016 195.4
[M+Na]+ 422.16210 204.4
[M-H]- 398.16560 198.8
[M+NH4]+ 417.20670 202.6
[M+K]+ 438.13604 196.8
[M+H-H2O]+ 382.17014 185.1
[M+HCOO]- 444.17108 203.5
[M+CH3COO]- 458.18673 203.1
[M+Na-2H]- 420.14755 193.2
[M]+ 399.17233 197.3
[M]- 399.17343 197.3
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.