CID 1265639

Chembl2283567

Structural Information

Molecular Formula
C19H21N5OS
SMILES
C1CN(CCN1CC2=CC=CC=C2)CN3C(=S)OC(=N3)C4=CC=NC=C4
InChI
InChI=1S/C19H21N5OS/c26-19-24(21-18(25-19)17-6-8-20-9-7-17)15-23-12-10-22(11-13-23)14-16-4-2-1-3-5-16/h1-9H,10-15H2
InChIKey
ONGRDHJSYYTAKD-UHFFFAOYSA-N
Compound name
3-[(4-benzylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.14667 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.15395 186.5
[M+Na]+ 390.13589 194.8
[M-H]- 366.13939 193.1
[M+NH4]+ 385.18049 192.6
[M+K]+ 406.10983 188.0
[M+H-H2O]+ 350.14393 174.7
[M+HCOO]- 412.14487 196.6
[M+CH3COO]- 426.16052 194.9
[M+Na-2H]- 388.12134 185.4
[M]+ 367.14612 185.6
[M]- 367.14722 185.6
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.