CID 3077724

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

Structural Information

Molecular Formula
C14H14N6OS
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CS4)N(C=N2)C
InChI
InChI=1S/C14H14N6OS/c1-3-6-19-12-10(18(2)8-15-12)13-17-16-11(20(13)14(19)21)9-5-4-7-22-9/h4-5,7-8H,3,6H2,1-2H3
InChIKey
BJWZTWHXLPIJQI-UHFFFAOYSA-N
Compound name
9-methyl-6-propyl-3-thiophen-2-yl-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

314.09497 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.10225 171.0
[M+Na]+ 337.08419 186.3
[M+NH4]+ 332.12879 177.9
[M+K]+ 353.05813 183.2
[M-H]- 313.08769 172.3
[M+Na-2H]- 335.06964 176.2
[M]+ 314.09442 174.0
[M]- 314.09552 174.0
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