CID 3011863

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

Structural Information

Molecular Formula
C19H14N6O
SMILES
CC1=NN2C(=O)C3=C(N=C2N1C4=CC=CC=C4)N(N=C3)C5=CC=CC=C5
InChI
InChI=1S/C19H14N6O/c1-13-22-25-18(26)16-12-20-24(15-10-6-3-7-11-15)17(16)21-19(25)23(13)14-8-4-2-5-9-14/h2-12H,1H3
InChIKey
AMAGPCZZHYKRAT-UHFFFAOYSA-N
Compound name
11-methyl-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

342.1229 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.13018 181.8
[M+Na]+ 365.11212 196.3
[M-H]- 341.11562 188.2
[M+NH4]+ 360.15672 192.6
[M+K]+ 381.08606 187.8
[M+H-H2O]+ 325.12016 170.0
[M+HCOO]- 387.12110 201.2
[M+CH3COO]- 401.13675 193.0
[M+Na-2H]- 363.09757 186.1
[M]+ 342.12235 187.2
[M]- 342.12345 187.2
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.