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 196.0
[M+Na]+ 434.02560 215.9
[M+NH4]+ 429.07020 205.5
[M+K]+ 449.99954 203.5
[M-H]- 410.02910 204.2
[M+Na-2H]- 432.01105 208.3
[M]+ 411.03583 202.6
[M]- 411.03693 202.6
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.