CID 3061065

78613-15-7

Structural Information

Molecular Formula
C20H22N2O5S
SMILES
COC1=C(C=C(C=C1)CC(C2=CC(=C(C=C2)OC)OC)C3=NNC(=S)O3)OC
InChI
InChI=1S/C20H22N2O5S/c1-23-15-7-5-12(10-17(15)25-3)9-14(19-21-22-20(28)27-19)13-6-8-16(24-2)18(11-13)26-4/h5-8,10-11,14H,9H2,1-4H3,(H,22,28)
InChIKey
BADNWWMCZDWIOR-UHFFFAOYSA-N
Compound name
5-[1,2-bis(3,4-dimethoxyphenyl)ethyl]-3H-1,3,4-oxadiazole-2-thione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.12494 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.13222 193.9
[M+Na]+ 425.11416 202.7
[M-H]- 401.11766 201.6
[M+NH4]+ 420.15876 202.7
[M+K]+ 441.08810 199.2
[M+H-H2O]+ 385.12220 184.9
[M+HCOO]- 447.12314 208.7
[M+CH3COO]- 461.13879 218.7
[M+Na-2H]- 423.09961 191.8
[M]+ 402.12439 202.9
[M]- 402.12549 202.9
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.