CID 6477303

Mfcd02086210

Structural Information

Molecular Formula
C19H16Cl2N2O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)C3=C(C=C(C=C3)Cl)Cl
InChI
InChI=1S/C19H16Cl2N2O5S/c1-25-15-6-10(7-16(26-2)17(15)27-3)18-22-23-19(28-18)29-9-14(24)12-5-4-11(20)8-13(12)21/h4-8H,9H2,1-3H3
InChIKey
UWZCRNNFLDNPFR-UHFFFAOYSA-N
Compound name
1-(2,4-dichlorophenyl)-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

454.0157 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 455.02298 199.2
[M+Na]+ 477.00492 210.3
[M-H]- 453.00842 208.1
[M+NH4]+ 472.04952 208.3
[M+K]+ 492.97886 206.0
[M+H-H2O]+ 437.01296 191.4
[M+HCOO]- 499.01390 206.1
[M+CH3COO]- 513.02955 226.5
[M+Na-2H]- 474.99037 196.3
[M]+ 454.01515 213.1
[M]- 454.01625 213.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.