CID 3236579

Smr000024074

Structural Information

Molecular Formula
C19H18N2O5S
SMILES
COC1=CC(=CC(=C1OC)OC)C2=NN=C(O2)SCC(=O)C3=CC=CC=C3
InChI
InChI=1S/C19H18N2O5S/c1-23-15-9-13(10-16(24-2)17(15)25-3)18-20-21-19(26-18)27-11-14(22)12-7-5-4-6-8-12/h4-10H,11H2,1-3H3
InChIKey
DZZMZNCXGOHIEV-UHFFFAOYSA-N
Compound name
1-phenyl-2-[[5-(3,4,5-trimethoxyphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

386.09363 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.10091 189.0
[M+Na]+ 409.08285 198.0
[M-H]- 385.08635 197.9
[M+NH4]+ 404.12745 198.9
[M+K]+ 425.05679 195.5
[M+H-H2O]+ 369.09089 179.8
[M+HCOO]- 431.09183 205.8
[M+CH3COO]- 445.10748 216.7
[M+Na-2H]- 407.06830 188.4
[M]+ 386.09308 199.0
[M]- 386.09418 199.0
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.