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 203.4
[M+Na]+ 475.07662 212.5
[M-H]- 451.08012 211.4
[M+NH4]+ 470.12122 210.8
[M+K]+ 491.05056 202.9
[M+H-H2O]+ 435.08466 191.5
[M+HCOO]- 497.08560 214.1
[M+CH3COO]- 511.10125 211.7
[M+Na-2H]- 473.06207 202.1
[M]+ 452.08685 207.3
[M]- 452.08795 207.3
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.