CID 3077754

5h-1,2,4-triazolo(3,4-i)purin-5-one, 6,7-dihydro-9-methyl-6-propyl-

Structural Information

Molecular Formula
C10H12N6O
SMILES
CCCN1C2=C(C3=NN=CN3C1=O)N(C=N2)C
InChI
InChI=1S/C10H12N6O/c1-3-4-15-8-7(14(2)5-11-8)9-13-12-6-16(9)10(15)17/h5-6H,3-4H2,1-2H3
InChIKey
JHLDKXBWLWVEEJ-UHFFFAOYSA-N
Compound name
9-methyl-6-propyl-[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

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 233.11453 152.2
[M+Na]+ 255.09647 167.7
[M-H]- 231.09997 152.2
[M+NH4]+ 250.14107 168.6
[M+K]+ 271.07041 163.0
[M+H-H2O]+ 215.10451 143.3
[M+HCOO]- 277.10545 172.6
[M+CH3COO]- 291.12110 165.4
[M+Na-2H]- 253.08192 158.1
[M]+ 232.10670 159.7
[M]- 232.10780 159.7
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