CID 3075253

Isothiazolo(5,4-b)pyridine, 4,6-dimethyl-3-(4-(4-(2-pyrimidinyl)-1-piperidinyl)butoxy)-

Structural Information

Molecular Formula
C21H27N5OS
SMILES
CC1=CC(=NC2=C1C(=NS2)OCCCCN3CCC(CC3)C4=NC=CC=N4)C
InChI
InChI=1S/C21H27N5OS/c1-15-14-16(2)24-21-18(15)20(25-28-21)27-13-4-3-10-26-11-6-17(7-12-26)19-22-8-5-9-23-19/h5,8-9,14,17H,3-4,6-7,10-13H2,1-2H3
InChIKey
OEVFHQYTWYXROU-UHFFFAOYSA-N
Compound name
4,6-dimethyl-3-[4-(4-pyrimidin-2-ylpiperidin-1-yl)butoxy]-[1,2]thiazolo[5,4-b]pyridine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

397.19363 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 398.20091 196.1
[M+Na]+ 420.18285 204.6
[M-H]- 396.18635 199.9
[M+NH4]+ 415.22745 203.9
[M+K]+ 436.15679 197.0
[M+H-H2O]+ 380.19089 184.6
[M+HCOO]- 442.19183 206.0
[M+CH3COO]- 456.20748 203.9
[M+Na-2H]- 418.16830 195.0
[M]+ 397.19308 199.3
[M]- 397.19418 199.3
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.