CID 3060126

8-(2-hydroxyethyl-thio)-4-(1-oxido-thiomorpholino)-2-piperazino-pyrimido(5,4-d)pyrimidine

Structural Information

Molecular Formula
C16H23N7O2S2
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3SCCO
InChI
InChI=1S/C16H23N7O2S2/c24-7-8-26-15-13-12(18-11-19-15)14(22-5-9-27(25)10-6-22)21-16(20-13)23-3-1-17-2-4-23/h11,17,24H,1-10H2
InChIKey
YAGGFWHXCXXHJJ-UHFFFAOYSA-N
Compound name
2-[4-(1-oxo-1,4-thiazinan-4-yl)-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-8-yl]sulfanylethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

409.13547 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 410.14275 188.1
[M+Na]+ 432.12469 194.4
[M-H]- 408.12819 185.0
[M+NH4]+ 427.16929 189.5
[M+K]+ 448.09863 184.9
[M+H-H2O]+ 392.13273 178.5
[M+HCOO]- 454.13367 183.8
[M+CH3COO]- 468.14932 192.1
[M+Na-2H]- 430.11014 187.8
[M]+ 409.13492 182.7
[M]- 409.13602 182.7
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