CID 5276688

Chembl565955

Structural Information

Molecular Formula
C13H17N5OS
SMILES
CN1CCN(CC1)CN2C(=S)OC(=N2)C3=CC=NC=C3
InChI
InChI=1S/C13H17N5OS/c1-16-6-8-17(9-7-16)10-18-13(20)19-12(15-18)11-2-4-14-5-3-11/h2-5H,6-10H2,1H3
InChIKey
BBZWHVUGNOBWSN-UHFFFAOYSA-N
Compound name
3-[(4-methylpiperazin-1-yl)methyl]-5-pyridin-4-yl-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

291.1154 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 292.12268 167.1
[M+Na]+ 314.10462 176.7
[M-H]- 290.10812 171.2
[M+NH4]+ 309.14922 177.0
[M+K]+ 330.07856 172.0
[M+H-H2O]+ 274.11266 157.0
[M+HCOO]- 336.11360 177.9
[M+CH3COO]- 350.12925 177.2
[M+Na-2H]- 312.09007 166.6
[M]+ 291.11485 167.0
[M]- 291.11595 167.0
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

No patent data available for this compound.