CID 1081436

477330-95-3

Structural Information

Molecular Formula
C23H20FN5O2S
SMILES
CCOC1=CC=C(C=C1)N2C(=NN=C2SCC(=O)NC3=CC(=CC=C3)F)C4=CN=CC=C4
InChI
InChI=1S/C23H20FN5O2S/c1-2-31-20-10-8-19(9-11-20)29-22(16-5-4-12-25-14-16)27-28-23(29)32-15-21(30)26-18-7-3-6-17(24)13-18/h3-14H,2,15H2,1H3,(H,26,30)
InChIKey
WPWYPXATAGNZFD-UHFFFAOYSA-N
Compound name
2-[[4-(4-ethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]-N-(3-fluorophenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.13217 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.139446 204.3
[M+Na]+ 472.121388 212.6
[M-H]- 448.124894 211.2
[M+NH4]+ 467.165993 209.4
[M+K]+ 488.095328 204.3
[M+H-H2O]+ 432.129430 191.5
[M+HCOO]- 494.130371 218.4
[M+CH3COO]- 508.146021 212.1
[M+Na-2H]- 470.106836 203.7
[M]+ 449.13162142 207.5
[M]- 449.13271858 207.5
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.