CID 2055045

Akos001047859

Structural Information

Molecular Formula
C25H22N2O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C25H22N2O5S/c1-29-21-13-19(14-22(30-2)23(21)31-3)24-26-27-25(32-24)33-15-20(28)18-11-9-17(10-12-18)16-7-5-4-6-8-16/h4-14H,15H2,1-3H3
InChIKey
PSCKPSIFTCECHT-UHFFFAOYSA-N
Compound name
1-(4-phenylphenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.12494 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.13222 210.9
[M+Na]+ 485.11416 219.2
[M-H]- 461.11766 222.7
[M+NH4]+ 480.15876 217.2
[M+K]+ 501.08810 215.3
[M+H-H2O]+ 445.12220 200.1
[M+HCOO]- 507.12314 226.8
[M+CH3COO]- 521.13879 220.2
[M+Na-2H]- 483.09961 208.8
[M]+ 462.12439 220.4
[M]- 462.12549 220.4
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.