CID 1971712

573694-45-8

Structural Information

Molecular Formula
C23H20N4O3S
SMILES
C=CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)C4=CC=CO4
InChI
InChI=1S/C23H20N4O3S/c1-2-14-27-22(20-9-6-15-29-20)25-26-23(27)31-16-21(28)24-17-10-12-19(13-11-17)30-18-7-4-3-5-8-18/h2-13,15H,1,14,16H2,(H,24,28)
InChIKey
UEPHFELYFHOVBE-UHFFFAOYSA-N
Compound name
2-[[5-(furan-2-yl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-phenoxyphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

432.1256 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.13288 201.8
[M+Na]+ 455.11482 210.5
[M-H]- 431.11832 212.9
[M+NH4]+ 450.15942 209.7
[M+K]+ 471.08876 205.0
[M+H-H2O]+ 415.12286 191.9
[M+HCOO]- 477.12380 220.4
[M+CH3COO]- 491.13945 211.5
[M+Na-2H]- 453.10027 200.5
[M]+ 432.12505 208.8
[M]- 432.12615 208.8
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.