CID 3075252

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

Structural Information

Molecular Formula
C20H26N6OS
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CCCCN3CCN(CC3)C4=NC=CC=N4)C
InChI
InChI=1S/C20H26N6OS/c1-15-14-16(2)23-18-17(15)19(27)26(28-18)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
KVJXYOGGHOMKFS-UHFFFAOYSA-N
Compound name
4,6-dimethyl-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

398.18887 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.19615 197.7
[M+Na]+ 421.17809 207.9
[M-H]- 397.18159 200.8
[M+NH4]+ 416.22269 204.4
[M+K]+ 437.15203 199.4
[M+H-H2O]+ 381.18613 186.2
[M+HCOO]- 443.18707 206.6
[M+CH3COO]- 457.20272 205.4
[M+Na-2H]- 419.16354 196.1
[M]+ 398.18832 200.7
[M]- 398.18942 200.7
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.