CID 13507452

Brn 5667561

Structural Information

Molecular Formula
C23H24N6O2S
SMILES
CC1=NC2=CC=CC=C2C(=N1)OCC3=NN(C(=S)O3)CN4CCN(CC4)C5=CC=CC=C5
InChI
InChI=1S/C23H24N6O2S/c1-17-24-20-10-6-5-9-19(20)22(25-17)30-15-21-26-29(23(32)31-21)16-27-11-13-28(14-12-27)18-7-3-2-4-8-18/h2-10H,11-16H2,1H3
InChIKey
FEXGJRKKBSPQOO-UHFFFAOYSA-N
Compound name
5-[(2-methylquinazolin-4-yl)oxymethyl]-3-[(4-phenylpiperazin-1-yl)methyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.16815 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.17543 207.9
[M+Na]+ 471.15737 217.9
[M-H]- 447.16087 214.6
[M+NH4]+ 466.20197 210.4
[M+K]+ 487.13131 209.8
[M+H-H2O]+ 431.16541 195.2
[M+HCOO]- 493.16635 216.3
[M+CH3COO]- 507.18200 215.0
[M+Na-2H]- 469.14282 207.1
[M]+ 448.16760 210.7
[M]- 448.16870 210.7
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.