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

2
Patents

294.1229 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.130176 168.7
[M+Na]+ 317.112118 182.7
[M-H]- 293.115624 170.5
[M+NH4]+ 312.156723 181.3
[M+K]+ 333.086058 175.1
[M+H-H2O]+ 277.120160 158.5
[M+HCOO]- 339.121101 187.2
[M+CH3COO]- 353.136751 180.0
[M+Na-2H]- 315.097566 173.7
[M]+ 294.12235142 173.5
[M]- 294.12344858 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