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 199.0
[M+Na]+ 478.14542 205.3
[M-H]- 454.14892 199.7
[M+NH4]+ 473.19002 198.8
[M+K]+ 494.11936 194.3
[M+H-H2O]+ 438.15346 187.5
[M+HCOO]- 500.15440 195.8
[M+CH3COO]- 514.17005 202.6
[M+Na-2H]- 476.13087 199.2
[M]+ 455.15565 192.8
[M]- 455.15675 192.8
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