CID 3063089

1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-(methylsulfonyl)-1h-1,2,4-triazole

Structural Information

Molecular Formula
C15H11ClFN3O2S
SMILES
CS(=O)(=O)C1=NN(C(=N1)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl
InChI
InChI=1S/C15H11ClFN3O2S/c1-23(21,22)15-18-14(10-2-6-12(17)7-3-10)20(19-15)13-8-4-11(16)5-9-13/h2-9H,1H3
InChIKey
KBJBRSGQEKVZTE-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-5-(4-fluorophenyl)-3-methylsulfonyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

351.02444 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 352.03172 177.9
[M+Na]+ 374.01366 193.1
[M+NH4]+ 369.05826 184.4
[M+K]+ 389.98760 185.7
[M-H]- 350.01716 180.1
[M+Na-2H]- 371.99911 186.2
[M]+ 351.02389 181.4
[M]- 351.02499 181.4
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

patents stripe