CID 457238

1-[3-(2,4-dichlorophenyl)-1,2-bis(4-methoxyphenyl)propyl]-1,2,4-triazole

Structural Information

Molecular Formula
C25H23Cl2N3O2
SMILES
COC1=CC=C(C=C1)C(CC2=C(C=C(C=C2)Cl)Cl)C(C3=CC=C(C=C3)OC)N4C=NC=N4
InChI
InChI=1S/C25H23Cl2N3O2/c1-31-21-9-4-17(5-10-21)23(13-19-3-8-20(26)14-24(19)27)25(30-16-28-15-29-30)18-6-11-22(32-2)12-7-18/h3-12,14-16,23,25H,13H2,1-2H3
InChIKey
LJVFGPOEUSWLLW-UHFFFAOYSA-N
Compound name
1-[3-(2,4-dichlorophenyl)-1,2-bis(4-methoxyphenyl)propyl]-1,2,4-triazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

467.11673 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.12401 208.8
[M+Na]+ 490.10595 216.4
[M-H]- 466.10945 216.5
[M+NH4]+ 485.15055 215.2
[M+K]+ 506.07989 208.6
[M+H-H2O]+ 450.11399 196.1
[M+HCOO]- 512.11493 216.9
[M+CH3COO]- 526.13058 216.4
[M+Na-2H]- 488.09140 206.5
[M]+ 467.11618 215.1
[M]- 467.11728 215.1
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.