CID 1888778

476484-40-9

Structural Information

Molecular Formula
C22H16Cl3N3OS
SMILES
COC1=CC=C(C=C1)C2=NN=C(N2C3=CC=C(C=C3)Cl)SCC4=C(C=CC=C4Cl)Cl
InChI
InChI=1S/C22H16Cl3N3OS/c1-29-17-11-5-14(6-12-17)21-26-27-22(28(21)16-9-7-15(23)8-10-16)30-13-18-19(24)3-2-4-20(18)25/h2-12H,13H2,1H3
InChIKey
REUJXSKDUPHGOD-UHFFFAOYSA-N
Compound name
4-(4-chlorophenyl)-3-[(2,6-dichlorophenyl)methylsulfanyl]-5-(4-methoxyphenyl)-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

475.00797 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 476.01525 205.7
[M+Na]+ 497.99719 217.4
[M-H]- 474.00069 213.4
[M+NH4]+ 493.04179 213.8
[M+K]+ 513.97113 208.5
[M+H-H2O]+ 458.00523 195.2
[M+HCOO]- 520.00617 206.7
[M+CH3COO]- 534.02182 214.0
[M+Na-2H]- 495.98264 201.9
[M]+ 475.00742 213.7
[M]- 475.00852 213.7
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

No patent data available for this compound.