CID 57102

Brn 5673592

Structural Information

Molecular Formula
C25H28N6O2S
SMILES
CCCC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C25H28N6O2S/c1-2-8-22-26-21-12-7-6-11-20(21)24(27-22)32-17-23-28-31(25(34)33-23)18-29-13-15-30(16-14-29)19-9-4-3-5-10-19/h3-7,9-12H,2,8,13-18H2,1H3
InChIKey
XSNATBMYNDMDCW-UHFFFAOYSA-N
Compound name
3-[(4-phenylpiperazin-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

476.19943 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.20671 215.5
[M+Na]+ 499.18865 224.6
[M-H]- 475.19215 221.9
[M+NH4]+ 494.23325 216.9
[M+K]+ 515.16259 216.2
[M+H-H2O]+ 459.19669 202.4
[M+HCOO]- 521.19763 223.3
[M+CH3COO]- 535.21328 221.8
[M+Na-2H]- 497.17410 213.9
[M]+ 476.19888 218.9
[M]- 476.19998 218.9
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.