CID 463832

2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-4,6-dimethyl-isothiazolo[5,4-b]pyridin-3-one

Structural Information

Molecular Formula
C23H30N4O2S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CCCCN3CCN(CC3)C4=CC=CC=C4OC)C
InChI
InChI=1S/C23H30N4O2S/c1-17-16-18(2)24-22-21(17)23(28)27(30-22)11-7-6-10-25-12-14-26(15-13-25)19-8-4-5-9-20(19)29-3/h4-5,8-9,16H,6-7,10-15H2,1-3H3
InChIKey
VHVWCDVJJFFMFW-UHFFFAOYSA-N
Compound name
2-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butyl]-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

426.20895 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.21623 205.4
[M+Na]+ 449.19817 214.5
[M-H]- 425.20167 211.0
[M+NH4]+ 444.24277 213.8
[M+K]+ 465.17211 206.9
[M+H-H2O]+ 409.20621 194.5
[M+HCOO]- 471.20715 216.1
[M+CH3COO]- 485.22280 213.5
[M+Na-2H]- 447.18362 202.1
[M]+ 426.20840 210.3
[M]- 426.20950 210.3
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.