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 201.7
[M+Na]+ 457.13049 210.2
[M-H]- 433.13399 212.8
[M+NH4]+ 452.17509 209.6
[M+K]+ 473.10443 205.2
[M+H-H2O]+ 417.13853 191.7
[M+HCOO]- 479.13947 220.2
[M+CH3COO]- 493.15512 211.4
[M+Na-2H]- 455.11594 200.5
[M]+ 434.14072 209.4
[M]- 434.14182 209.4
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.