CID 662233

618412-66-1

Structural Information

Molecular Formula
C23H22N4O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OCC3=CC=CC=C3)C4=CC=CO4
InChI
InChI=1S/C23H22N4O3S/c1-2-27-22(20-9-6-14-29-20)25-26-23(27)31-16-21(28)24-18-10-12-19(13-11-18)30-15-17-7-4-3-5-8-17/h3-14H,2,15-16H2,1H3,(H,24,28)
InChIKey
JOVICWMEELTUTD-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenylmethoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

6
Patents

434.14127 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.14855 201.4
[M+Na]+ 457.13049 215.6
[M+NH4]+ 452.17509 207.4
[M+K]+ 473.10443 209.9
[M-H]- 433.13399 208.9
[M+Na-2H]- 455.11594 210.9
[M]+ 434.14072 206.0
[M]- 434.14182 206.0
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

patents stripe