CID 2963439

577986-57-3

Structural Information

Molecular Formula
C23H20N4O3S2
SMILES
CCN1C(=NN=C1SCC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC)C5=CC=CS5
InChI
InChI=1S/C23H20N4O3S2/c1-3-27-22(20-9-6-10-31-20)25-26-23(27)32-13-21(28)24-16-12-18-15(11-19(16)29-2)14-7-4-5-8-17(14)30-18/h4-12H,3,13H2,1-2H3,(H,24,28)
InChIKey
GHGULWMGPZJWNQ-UHFFFAOYSA-N
Compound name
2-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-(2-methoxydibenzofuran-3-yl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

6
Patents

464.0977 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.10498 206.7
[M+Na]+ 487.08692 220.0
[M-H]- 463.09042 218.3
[M+NH4]+ 482.13152 219.2
[M+K]+ 503.06086 215.3
[M+H-H2O]+ 447.09496 202.0
[M+HCOO]- 509.09590 221.4
[M+CH3COO]- 523.11155 217.8
[M+Na-2H]- 485.07237 205.0
[M]+ 464.09715 219.8
[M]- 464.09825 219.8
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