CID 401092

Nsc713915

Structural Information

Molecular Formula
C19H24N6O2S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2)CC(CN3CCN(CC3)C4=NC=CC=N4)O)C
InChI
InChI=1S/C19H24N6O2S/c1-13-10-14(2)22-17-16(13)18(27)25(28-17)12-15(26)11-23-6-8-24(9-7-23)19-20-4-3-5-21-19/h3-5,10,15,26H,6-9,11-12H2,1-2H3
InChIKey
YTMCMILIVNHTJG-UHFFFAOYSA-N
Compound name
2-[2-hydroxy-3-(4-pyrimidin-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

400.16815 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.17543 195.5
[M+Na]+ 423.15737 204.9
[M-H]- 399.16087 197.7
[M+NH4]+ 418.20197 201.2
[M+K]+ 439.13131 197.2
[M+H-H2O]+ 383.16541 184.9
[M+HCOO]- 445.16635 202.5
[M+CH3COO]- 459.18200 202.8
[M+Na-2H]- 421.14282 193.6
[M]+ 400.16760 197.5
[M]- 400.16870 197.5
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.