CID 3061067

78613-19-1

Structural Information

Molecular Formula
C21H22N2O4S
SMILES
CCOC(=O)CSC1=NN=C(O1)C(CC2=CC=C(C=C2)OC)C3=CC=CC=C3
InChI
InChI=1S/C21H22N2O4S/c1-3-26-19(24)14-28-21-23-22-20(27-21)18(16-7-5-4-6-8-16)13-15-9-11-17(25-2)12-10-15/h4-12,18H,3,13-14H2,1-2H3
InChIKey
VPUGSSVKJAGDGI-UHFFFAOYSA-N
Compound name
ethyl 2-[[5-[2-(4-methoxyphenyl)-1-phenylethyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

398.13004 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.13732 193.1
[M+Na]+ 421.11926 206.1
[M+NH4]+ 416.16386 199.2
[M+K]+ 437.09320 199.5
[M-H]- 397.12276 198.2
[M+Na-2H]- 419.10471 200.2
[M]+ 398.12949 196.9
[M]- 398.13059 196.9
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.