CID 2045949

453525-88-7

Structural Information

Molecular Formula
C21H15Cl2N3S
SMILES
C1=CC=C(C=C1)C2=NN=C(N2C3=CC=CC=C3)SCC4=CC(=C(C=C4)Cl)Cl
InChI
InChI=1S/C21H15Cl2N3S/c22-18-12-11-15(13-19(18)23)14-27-21-25-24-20(16-7-3-1-4-8-16)26(21)17-9-5-2-6-10-17/h1-13H,14H2
InChIKey
AVODLTKVGMKCSN-UHFFFAOYSA-N
Compound name
3-[(3,4-dichlorophenyl)methylsulfanyl]-4,5-diphenyl-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

411.03638 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 412.04366 193.4
[M+Na]+ 434.02560 204.8
[M-H]- 410.02910 201.9
[M+NH4]+ 429.07020 203.6
[M+K]+ 449.99954 195.0
[M+H-H2O]+ 394.03364 182.7
[M+HCOO]- 456.03458 200.1
[M+CH3COO]- 470.05023 203.0
[M+Na-2H]- 432.01105 192.3
[M]+ 411.03583 198.9
[M]- 411.03693 198.9
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.