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]+ 289.14476 169.2
[M+Na]+ 311.12670 178.1
[M-H]- 287.13020 173.4
[M+NH4]+ 306.17130 181.0
[M+K]+ 327.10064 170.2
[M+H-H2O]+ 271.13474 157.9
[M+HCOO]- 333.13568 185.6
[M+CH3COO]- 347.15133 179.2
[M+Na-2H]- 309.11215 173.7
[M]+ 288.13693 166.4
[M]- 288.13803 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.