CID 3077723

135445-72-6

Structural Information

Molecular Formula
C16H16N6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CC=C4)N(C=N2)C
InChI
InChI=1S/C16H16N6O/c1-3-9-21-14-12(20(2)10-17-14)15-19-18-13(22(15)16(21)23)11-7-5-4-6-8-11/h4-8,10H,3,9H2,1-2H3
InChIKey
BDTCBQIXVHPMKM-UHFFFAOYSA-N
Compound name
9-methyl-3-phenyl-6-propyl-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

308.13855 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 309.14583 174.3
[M+Na]+ 331.12777 189.1
[M-H]- 307.13127 177.5
[M+NH4]+ 326.17237 187.2
[M+K]+ 347.10171 182.0
[M+H-H2O]+ 291.13581 163.8
[M+HCOO]- 353.13675 193.8
[M+CH3COO]- 367.15240 186.0
[M+Na-2H]- 329.11322 178.2
[M]+ 308.13800 181.5
[M]- 308.13910 181.5
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