CID 13507454

Brn 5659662

Structural Information

Molecular Formula
C20H26N6O2S
SMILES
CCCC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCN(CC4)C
InChI
InChI=1S/C20H26N6O2S/c1-3-6-17-21-16-8-5-4-7-15(16)19(22-17)27-13-18-23-26(20(29)28-18)14-25-11-9-24(2)10-12-25/h4-5,7-8H,3,6,9-14H2,1-2H3
InChIKey
IGKQEXMRMZHBEH-UHFFFAOYSA-N
Compound name
3-[(4-methylpiperazin-1-yl)methyl]-5-[(2-propylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

414.1838 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 415.19108 201.0
[M+Na]+ 437.17302 211.2
[M-H]- 413.17652 204.8
[M+NH4]+ 432.21762 205.7
[M+K]+ 453.14696 204.3
[M+H-H2O]+ 397.18106 189.6
[M+HCOO]- 459.18200 209.3
[M+CH3COO]- 473.19765 208.7
[M+Na-2H]- 435.15847 199.5
[M]+ 414.18325 205.8
[M]- 414.18435 205.8
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.