CID 5471814

Nsc713907

Structural Information

Molecular Formula
C20H24N6O3S
SMILES
CC1=CC(=NC2=C1C(=O)N(S2(=O)=O)C/C=C/CN3CCN(CC3)C4=NC=CC=N4)C
InChI
InChI=1S/C20H24N6O3S/c1-15-14-16(2)23-18-17(15)19(27)26(30(18,28)29)9-4-3-8-24-10-12-25(13-11-24)20-21-6-5-7-22-20/h3-7,14H,8-13H2,1-2H3/b4-3+
InChIKey
RZXQRUWVBMKGDY-ONEGZZNKSA-N
Compound name
4,6-dimethyl-1,1-dioxo-2-[(E)-4-(4-pyrimidin-2-ylpiperazin-1-yl)but-2-enyl]-[1,2]thiazolo[5,4-b]pyridin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

428.16306 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.17034 203.6
[M+Na]+ 451.15228 213.6
[M-H]- 427.15578 206.5
[M+NH4]+ 446.19688 210.6
[M+K]+ 467.12622 205.9
[M+H-H2O]+ 411.16032 192.6
[M+HCOO]- 473.16126 210.6
[M+CH3COO]- 487.17691 210.7
[M+Na-2H]- 449.13773 201.2
[M]+ 428.16251 205.4
[M]- 428.16361 205.4
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.