CID 3803996

300393-27-5

Structural Information

Molecular Formula
C18H16N4
SMILES
CC1=CC=C(C=C1)C2=CC(N3C(=NC=N3)N2)C4=CC=CC=C4
InChI
InChI=1S/C18H16N4/c1-13-7-9-14(10-8-13)16-11-17(15-5-3-2-4-6-15)22-18(21-16)19-12-20-22/h2-12,17H,1H3,(H,19,20,21)
InChIKey
OZJZEAJMAKJHAP-UHFFFAOYSA-N
Compound name
5-(4-methylphenyl)-7-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

0
Patents

288.13748 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 289.144756 169.2
[M+Na]+ 311.126698 178.1
[M-H]- 287.130204 173.4
[M+NH4]+ 306.171303 181.0
[M+K]+ 327.100638 170.2
[M+H-H2O]+ 271.134740 157.9
[M+HCOO]- 333.135681 185.6
[M+CH3COO]- 347.151331 179.2
[M+Na-2H]- 309.112146 173.7
[M]+ 288.13693142 166.4
[M]- 288.13802858 166.4
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.