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 176.8
[M+Na]+ 374.01366 189.8
[M-H]- 350.01716 183.1
[M+NH4]+ 369.05826 189.4
[M+K]+ 389.98760 182.4
[M+H-H2O]+ 334.02170 167.5
[M+HCOO]- 396.02264 187.5
[M+CH3COO]- 410.03829 188.2
[M+Na-2H]- 371.99911 177.7
[M]+ 351.02389 181.7
[M]- 351.02499 181.7
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

patents stripe