CID 135702818

3-methyl-6-propyl-6,9-dihydro-5h-1,2,4-triazolo(3,4-i)purin-5-one

Structural Information

Molecular Formula
C10H12N6O
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C)NC=N2
InChI
InChI=1S/C10H12N6O/c1-3-4-15-8-7(11-5-12-8)9-14-13-6(2)16(9)10(15)17/h5H,3-4H2,1-2H3,(H,11,12)
InChIKey
FBUQQSWOYLMYDX-UHFFFAOYSA-N
Compound name
3-methyl-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

3
Patents

232.10725 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11453 152.9
[M+Na]+ 255.09647 167.9
[M-H]- 231.09997 151.6
[M+NH4]+ 250.14107 168.6
[M+K]+ 271.07041 162.4
[M+H-H2O]+ 215.10451 144.3
[M+HCOO]- 277.10545 171.8
[M+CH3COO]- 291.12110 165.4
[M+Na-2H]- 253.08192 158.3
[M]+ 232.10670 158.6
[M]- 232.10780 158.6
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

patents stripe