CID 3060110

77749-76-9

Structural Information

Molecular Formula
C21H25N7OS2
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3SCC5=CC=CC=C5
InChI
InChI=1S/C21H25N7OS2/c29-31-12-10-27(11-13-31)19-17-18(25-21(26-19)28-8-6-22-7-9-28)20(24-15-23-17)30-14-16-4-2-1-3-5-16/h1-5,15,22H,6-14H2
InChIKey
JPLIANZOBQSKQR-UHFFFAOYSA-N
Compound name
4-(8-benzylsulfanyl-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl)-1,4-thiazinane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

11
Patents

455.1562 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 456.16348 195.9
[M+Na]+ 478.14542 210.7
[M+NH4]+ 473.19002 202.1
[M+K]+ 494.11936 199.3
[M-H]- 454.14892 200.9
[M+Na-2H]- 476.13087 203.9
[M]+ 455.15565 200.3
[M]- 455.15675 200.3
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

patents stripe