CID 3830210

618441-24-0

Structural Information

Molecular Formula
C23H18ClFN4OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)F)CNC4=CC=C(C=C4)Cl
InChI
InChI=1S/C23H18ClFN4OS/c24-17-8-12-19(13-9-17)26-14-22-27-28-23(29(22)20-4-2-1-3-5-20)31-15-21(30)16-6-10-18(25)11-7-16/h1-13,26H,14-15H2
InChIKey
HZJXGEIMUJOENZ-UHFFFAOYSA-N
Compound name
2-[[5-[(4-chloroanilino)methyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-1-(4-fluorophenyl)ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

452.0874 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.09468 204.0
[M+Na]+ 475.07662 219.7
[M+NH4]+ 470.12122 210.8
[M+K]+ 491.05056 209.8
[M-H]- 451.08012 210.1
[M+Na-2H]- 473.06207 214.6
[M]+ 452.08685 208.7
[M]- 452.08795 208.7
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.