CID 3009822

2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine

Structural Information

Molecular Formula
C16H22N8S2
SMILES
C1CN(CCN1C2=NC=CC=N2)SSN3CCN(CC3)C4=NC=CC=N4
InChI
InChI=1S/C16H22N8S2/c1-3-17-15(18-4-1)21-7-11-23(12-8-21)25-26-24-13-9-22(10-14-24)16-19-5-2-6-20-16/h1-6H,7-14H2
InChIKey
WRTHRAVJFLPWOZ-UHFFFAOYSA-N
Compound name
2-[4-[(4-pyrimidin-2-ylpiperazin-1-yl)disulfanyl]piperazin-1-yl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

390.1409 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.14818 183.6
[M+Na]+ 413.13012 189.9
[M-H]- 389.13362 183.6
[M+NH4]+ 408.17472 184.4
[M+K]+ 429.10406 180.5
[M+H-H2O]+ 373.13816 171.7
[M+HCOO]- 435.13910 182.0
[M+CH3COO]- 449.15475 188.3
[M+Na-2H]- 411.11557 183.7
[M]+ 390.14035 177.5
[M]- 390.14145 177.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe