CID 3061022

78534-70-0

Structural Information

Molecular Formula
C20H24N8OS
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3NC5=CC=CC=C5
InChI
InChI=1S/C20H24N8OS/c29-30-12-10-27(11-13-30)19-17-16(25-20(26-19)28-8-6-21-7-9-28)18(23-14-22-17)24-15-4-2-1-3-5-15/h1-5,14,21H,6-13H2,(H,22,23,24)
InChIKey
APLDGUGEEOJUSA-UHFFFAOYSA-N
Compound name
4-(1-oxo-1,4-thiazinan-4-yl)-N-phenyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

424.17938 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.18666 198.1
[M+Na]+ 447.16860 203.4
[M-H]- 423.17210 199.4
[M+NH4]+ 442.21320 197.9
[M+K]+ 463.14254 193.1
[M+H-H2O]+ 407.17664 184.5
[M+HCOO]- 469.17758 200.1
[M+CH3COO]- 483.19323 201.9
[M+Na-2H]- 445.15405 200.7
[M]+ 424.17883 190.0
[M]- 424.17993 190.0
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

patents stripe