CID 135702816

135446-00-3

Structural Information

Molecular Formula
C15H14N6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CC=C4)NC=N2
InChI
InChI=1S/C15H14N6O/c1-2-8-20-13-11(16-9-17-13)14-19-18-12(21(14)15(20)22)10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3,(H,16,17)
InChIKey
PKWLRDDORJNIGI-UHFFFAOYSA-N
Compound name
3-phenyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

294.1229 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.13018 168.7
[M+Na]+ 317.11212 182.7
[M-H]- 293.11562 170.5
[M+NH4]+ 312.15672 181.3
[M+K]+ 333.08606 175.1
[M+H-H2O]+ 277.12016 158.5
[M+HCOO]- 339.12110 187.2
[M+CH3COO]- 353.13675 180.0
[M+Na-2H]- 315.09757 173.7
[M]+ 294.12235 173.5
[M]- 294.12345 173.5
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

patents stripe