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]+ 403.132216 193.9
[M+Na]+ 425.114158 202.7
[M-H]- 401.117664 201.6
[M+NH4]+ 420.158763 202.7
[M+K]+ 441.088098 199.2
[M+H-H2O]+ 385.122200 184.9
[M+HCOO]- 447.123141 208.7
[M+CH3COO]- 461.138791 218.7
[M+Na-2H]- 423.099606 191.8
[M]+ 402.12439142 202.9
[M]- 402.12548858 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.