CID 57105

Brn 5671625

Structural Information

Molecular Formula
C24H26N6O2S
SMILES
CC1=CC=C(C=C1)N2CCN(CC2)CN3C(=S)OC(=N3)COC4=NC(=NC5=CC=CC=C54)C
InChI
InChI=1S/C24H26N6O2S/c1-17-7-9-19(10-8-17)29-13-11-28(12-14-29)16-30-24(33)32-22(27-30)15-31-23-20-5-3-4-6-21(20)25-18(2)26-23/h3-10H,11-16H2,1-2H3
InChIKey
RPGOUJJGWZGFLF-UHFFFAOYSA-N
Compound name
3-[[4-(4-methylphenyl)piperazin-1-yl]methyl]-5-[(2-methylquinazolin-4-yl)oxymethyl]-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1838 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.19108 213.7
[M+Na]+ 485.17302 224.1
[M-H]- 461.17652 220.6
[M+NH4]+ 480.21762 215.9
[M+K]+ 501.14696 215.8
[M+H-H2O]+ 445.18106 201.0
[M+HCOO]- 507.18200 221.7
[M+CH3COO]- 521.19765 220.6
[M+Na-2H]- 483.15847 211.6
[M]+ 462.18325 217.2
[M]- 462.18435 217.2
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.