CID 1979864

4-(4-chlorophenyl)-3-[(2-fluorobenzyl)sulfanyl]-5-(4-methoxyphenyl)-4h-1,2,4-triazole

Structural Information

Molecular Formula
C22H17ClFN3OS
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC4=CC=CC=C4F
InChI
InChI=1S/C22H17ClFN3OS/c1-28-19-12-6-15(7-13-19)21-25-26-22(27(21)18-10-8-17(23)9-11-18)29-14-16-4-2-3-5-20(16)24/h2-13H,14H2,1H3
InChIKey
LNHOLONOLZENAB-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-[(2-fluorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

425.07648 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 426.08376 198.1
[M+Na]+ 448.06570 209.6
[M-H]- 424.06920 206.5
[M+NH4]+ 443.11030 207.3
[M+K]+ 464.03964 200.3
[M+H-H2O]+ 408.07374 186.4
[M+HCOO]- 470.07468 208.8
[M+CH3COO]- 484.09033 207.7
[M+Na-2H]- 446.05115 196.2
[M]+ 425.07593 203.7
[M]- 425.07703 203.7
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.