CID 1610959

477332-69-7

Structural Information

Molecular Formula
C22H16Cl3N3S
SMILES
CC1=CC=C(C=C1)N2C(=NN=C2SCC3=CC(=C(C=C3)Cl)Cl)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C22H16Cl3N3S/c1-14-2-9-18(10-3-14)28-21(16-5-7-17(23)8-6-16)26-27-22(28)29-13-15-4-11-19(24)20(25)12-15/h2-12H,13H2,1H3
InChIKey
DVKGBQGVGNJZBW-UHFFFAOYSA-N
Compound name
3-(4-chlorophenyl)-5-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methylphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

459.01306 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 460.02034 203.3
[M+Na]+ 482.00228 215.4
[M-H]- 458.00578 210.9
[M+NH4]+ 477.04688 212.2
[M+K]+ 497.97622 205.6
[M+H-H2O]+ 442.01032 192.9
[M+HCOO]- 504.01126 204.1
[M+CH3COO]- 518.02691 211.8
[M+Na-2H]- 479.98773 199.3
[M]+ 459.01251 210.0
[M]- 459.01361 210.0
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.