CID 57099

Brn 5674405

Structural Information

Molecular Formula
C25H28N6O2S
SMILES
CCC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCN(CC4)C5=CC=C(C=C5)C
InChI
InChI=1S/C25H28N6O2S/c1-3-22-26-21-7-5-4-6-20(21)24(27-22)32-16-23-28-31(25(34)33-23)17-29-12-14-30(15-13-29)19-10-8-18(2)9-11-19/h4-11H,3,12-17H2,1-2H3
InChIKey
BSURCHUTWLVWTA-UHFFFAOYSA-N
Compound name
5-[(2-ethylquinazolin-4-yl)oxymethyl]-3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-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 214.5
[M+Na]+ 499.18865 232.1
[M+NH4]+ 494.23325 220.2
[M+K]+ 515.16259 223.2
[M-H]- 475.19215 221.5
[M+Na-2H]- 497.17410 222.5
[M]+ 476.19888 219.6
[M]- 476.19998 219.6
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.