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]+ 399.137316 194.8
[M+Na]+ 421.119258 201.3
[M-H]- 397.122764 202.7
[M+NH4]+ 416.163863 203.8
[M+K]+ 437.093198 198.2
[M+H-H2O]+ 381.127300 185.1
[M+HCOO]- 443.128241 209.8
[M+CH3COO]- 457.143891 218.1
[M+Na-2H]- 419.104706 193.4
[M]+ 398.12949142 202.6
[M]- 398.13058858 202.6
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.