CID 3060129

8-benzylthio-2-(n-methyl-piperazino)-4-(1-oxidothiomorpholino)pyrimido(5,4-d)pyrimidine

Structural Information

Molecular Formula
C22H27N7OS2
SMILES
CN1CCN(CC1)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3SCC5=CC=CC=C5
InChI
InChI=1S/C22H27N7OS2/c1-27-7-9-29(10-8-27)22-25-19-18(20(26-22)28-11-13-32(30)14-12-28)23-16-24-21(19)31-15-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3
InChIKey
ZQQBBWSUFWVPNF-UHFFFAOYSA-N
Compound name
4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

469.17184 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.17912 206.1
[M+Na]+ 492.16106 213.0
[M-H]- 468.16456 208.1
[M+NH4]+ 487.20566 206.1
[M+K]+ 508.13500 202.5
[M+H-H2O]+ 452.16910 193.9
[M+HCOO]- 514.17004 203.7
[M+CH3COO]- 528.18569 209.9
[M+Na-2H]- 490.14651 205.0
[M]+ 469.17129 202.0
[M]- 469.17239 202.0
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