CID 4586346

874386-23-9

Structural Information

Molecular Formula
C22H15Cl2N3OS
SMILES
C1=CC=C(C=C1)N2C(=NN=C2SCC(=O)C3=CC=C(C=C3)Cl)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C22H15Cl2N3OS/c23-17-11-9-15(10-12-17)20(28)14-29-22-26-25-21(16-5-4-6-18(24)13-16)27(22)19-7-2-1-3-8-19/h1-13H,14H2
InChIKey
FOEULZOPRKULTD-UHFFFAOYSA-N
Compound name
1-(4-chlorophenyl)-2-[[5-(3-chlorophenyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.03128 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.03856 199.4
[M+Na]+ 462.02050 209.9
[M-H]- 438.02400 208.1
[M+NH4]+ 457.06510 208.2
[M+K]+ 477.99444 200.7
[M+H-H2O]+ 422.02854 188.8
[M+HCOO]- 484.02948 205.2
[M+CH3COO]- 498.04513 208.3
[M+Na-2H]- 460.00595 197.2
[M]+ 439.03073 205.5
[M]- 439.03183 205.5
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.