CID 457239

Chembl21055

Structural Information

Molecular Formula
C24H20Cl3N3O
SMILES
COC1=CC=C(C=C1)C(C(CC2=C(C=C(C=C2)Cl)Cl)C3=CC=C(C=C3)Cl)N4C=NC=N4
InChI
InChI=1S/C24H20Cl3N3O/c1-31-21-10-5-17(6-11-21)24(30-15-28-14-29-30)22(16-2-7-19(25)8-3-16)12-18-4-9-20(26)13-23(18)27/h2-11,13-15,22,24H,12H2,1H3
InChIKey
AYUMWBXXDIKZPX-UHFFFAOYSA-N
Compound name
1-[2-(4-chlorophenyl)-3-(2,4-dichlorophenyl)-1-(4-methoxyphenyl)propyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

471.0672 Da
Monoisotopic Mass

7.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 472.07448 206.2
[M+Na]+ 494.05642 214.3
[M-H]- 470.05992 212.3
[M+NH4]+ 489.10102 212.7
[M+K]+ 510.03036 205.6
[M+H-H2O]+ 454.06446 193.6
[M+HCOO]- 516.06540 208.9
[M+CH3COO]- 530.08105 213.2
[M+Na-2H]- 492.04187 203.3
[M]+ 471.06665 211.2
[M]- 471.06775 211.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.