CID 3697672

763139-01-1

Structural Information

Molecular Formula
C25H23FN4OS
SMILES
CCC1=CC=C(C=C1)NC(=O)CSC2=NN=C(N2C3=CC=C(C=C3)F)CC4=CC=CC=C4
InChI
InChI=1S/C25H23FN4OS/c1-2-18-8-12-21(13-9-18)27-24(31)17-32-25-29-28-23(16-19-6-4-3-5-7-19)30(25)22-14-10-20(26)11-15-22/h3-15H,2,16-17H2,1H3,(H,27,31)
InChIKey
GMGMNLCMONDRHO-UHFFFAOYSA-N
Compound name
2-[[5-benzyl-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

446.15765 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.16493 206.6
[M+Na]+ 469.14687 221.2
[M+NH4]+ 464.19147 212.9
[M+K]+ 485.12081 211.8
[M-H]- 445.15037 212.7
[M+Na-2H]- 467.13232 216.8
[M]+ 446.15710 210.9
[M]- 446.15820 210.9
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.