CID 3490936

763126-56-3

Structural Information

Molecular Formula
C25H23FN4O2S
SMILES
CCOC1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC(=O)NC4=C(C=CC(=C4)F)C
InChI
InChI=1S/C25H23FN4O2S/c1-3-32-21-13-10-18(11-14-21)24-28-29-25(30(24)20-7-5-4-6-8-20)33-16-23(31)27-22-15-19(26)12-9-17(22)2/h4-15H,3,16H2,1-2H3,(H,27,31)
InChIKey
PVJXRIMPACPPDQ-UHFFFAOYSA-N
Compound name
2-[[5-(4-ethoxyphenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.1526 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.15988 210.5
[M+Na]+ 485.14182 218.7
[M-H]- 461.14532 218.8
[M+NH4]+ 480.18642 216.7
[M+K]+ 501.11576 210.5
[M+H-H2O]+ 445.14986 198.1
[M+HCOO]- 507.15080 225.2
[M+CH3COO]- 521.16645 218.4
[M+Na-2H]- 483.12727 208.0
[M]+ 462.15205 214.4
[M]- 462.15315 214.4
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.