CID 15954030

2-[1-(benzenesulfonyl)propyl]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylsulfanyl]-1,3,4-oxadiazole

Structural Information

Molecular Formula
C21H26N6O3S2
SMILES
CCC(C1=NN=C(O1)SCCN2CCN(CC2)C3=NC=CC=N3)S(=O)(=O)C4=CC=CC=C4
InChI
InChI=1S/C21H26N6O3S2/c1-2-18(32(28,29)17-7-4-3-5-8-17)19-24-25-21(30-19)31-16-15-26-11-13-27(14-12-26)20-22-9-6-10-23-20/h3-10,18H,2,11-16H2,1H3
InChIKey
CAXKFCFIRRZKMS-UHFFFAOYSA-N
Compound name
2-[1-(benzenesulfonyl)propyl]-5-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethylsulfanyl]-1,3,4-oxadiazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

474.1508 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.15808 205.7
[M+Na]+ 497.14002 212.4
[M-H]- 473.14352 210.6
[M+NH4]+ 492.18462 206.4
[M+K]+ 513.11396 206.0
[M+H-H2O]+ 457.14806 195.6
[M+HCOO]- 519.14900 207.8
[M+CH3COO]- 533.16465 211.4
[M+Na-2H]- 495.12547 204.2
[M]+ 474.15025 207.2
[M]- 474.15135 207.2
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

No patent data available for this compound.