CID 3011862

1,8-diphenyl-[1,2,4]triazolo[[?]]pyrazolo[[?]]pyrimidin-4-one

Structural Information

Molecular Formula
C18H12N6O
SMILES
C1=CC=C(C=C1)N2C=NN3C2=NC4=C(C3=O)C=NN4C5=CC=CC=C5
InChI
InChI=1S/C18H12N6O/c25-17-15-11-19-23(14-9-5-2-6-10-14)16(15)21-18-22(12-20-24(17)18)13-7-3-1-4-8-13/h1-12H
InChIKey
UPJNHYRNTABTSJ-UHFFFAOYSA-N
Compound name
6,10-diphenyl-1,5,6,8,10,12-hexazatricyclo[7.3.0.03,7]dodeca-3(7),4,8,11-tetraen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

328.10727 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.11455 175.9
[M+Na]+ 351.09649 190.0
[M-H]- 327.09999 182.1
[M+NH4]+ 346.14109 186.9
[M+K]+ 367.07043 181.8
[M+H-H2O]+ 311.10453 164.0
[M+HCOO]- 373.10547 195.7
[M+CH3COO]- 387.12112 187.3
[M+Na-2H]- 349.08194 181.6
[M]+ 328.10672 180.6
[M]- 328.10782 180.6
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.