CID 508519

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

Structural Information

Molecular Formula
C20H17N5
SMILES
CC1=NC=C(C(=N1)C2=CC=CC=C2)C(C3=CC=CC=C3)N4C=NC=N4
InChI
InChI=1S/C20H17N5/c1-15-22-12-18(19(24-15)16-8-4-2-5-9-16)20(25-14-21-13-23-25)17-10-6-3-7-11-17/h2-14,20H,1H3
InChIKey
BKWCBPJZCLZUDH-UHFFFAOYSA-N
Compound name
2-methyl-4-phenyl-5-[phenyl(1,2,4-triazol-1-yl)methyl]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

327.1484 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 328.15568 178.2
[M+Na]+ 350.13762 186.1
[M-H]- 326.14112 184.3
[M+NH4]+ 345.18222 185.7
[M+K]+ 366.11156 178.4
[M+H-H2O]+ 310.14566 164.7
[M+HCOO]- 372.14660 195.5
[M+CH3COO]- 386.16225 187.3
[M+Na-2H]- 348.12307 182.1
[M]+ 327.14785 177.1
[M]- 327.14895 177.1
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.