CID 2018790

618412-54-7

Structural Information

Molecular Formula
C22H20N4O3S
SMILES
CCN1C(=NN=C1SCC(=O)NC2=CC=C(C=C2)OC3=CC=CC=C3)C4=CC=CO4
InChI
InChI=1S/C22H20N4O3S/c1-2-26-21(19-9-6-14-28-19)24-25-22(26)30-15-20(27)23-16-10-12-18(13-11-16)29-17-7-4-3-5-8-17/h3-14H,2,15H2,1H3,(H,23,27)
InChIKey
XTLIPKQZSZIZSX-UHFFFAOYSA-N
Compound name
2-[[4-ethyl-5-(furan-2-yl)-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

420.1256 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.13288 197.5
[M+Na]+ 443.11482 206.5
[M-H]- 419.11832 208.9
[M+NH4]+ 438.15942 206.0
[M+K]+ 459.08876 201.7
[M+H-H2O]+ 403.12286 187.8
[M+HCOO]- 465.12380 216.4
[M+CH3COO]- 479.13945 207.8
[M+Na-2H]- 441.10027 196.9
[M]+ 420.12505 205.0
[M]- 420.12615 205.0
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.