CID 508520

2,4-diphenyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]pyrimidine

Structural Information

Molecular Formula
C25H19N5
SMILES
C1=CC=C(C=C1)C2=NC(=NC=C2C(C3=CC=CC=C3)N4C=NC=N4)C5=CC=CC=C5
InChI
InChI=1S/C25H19N5/c1-4-10-19(11-5-1)23-22(16-27-25(29-23)21-14-8-3-9-15-21)24(30-18-26-17-28-30)20-12-6-2-7-13-20/h1-18,24H
InChIKey
KQOYUYKUMKNGPY-UHFFFAOYSA-N
Compound name
2,4-diphenyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

389.16403 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.17131 193.7
[M+Na]+ 412.15325 200.3
[M-H]- 388.15675 202.2
[M+NH4]+ 407.19785 197.8
[M+K]+ 428.12719 190.9
[M+H-H2O]+ 372.16129 178.6
[M+HCOO]- 434.16223 210.1
[M+CH3COO]- 448.17788 201.3
[M+Na-2H]- 410.13870 197.2
[M]+ 389.16348 191.2
[M]- 389.16458 191.2
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.