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 172.2
[M+Na]+ 337.08419 189.1
[M-H]- 313.08769 177.2
[M+NH4]+ 332.12879 188.3
[M+K]+ 353.05813 183.7
[M+H-H2O]+ 297.09223 165.2
[M+HCOO]- 359.09317 189.5
[M+CH3COO]- 373.10882 185.3
[M+Na-2H]- 335.06964 171.2
[M]+ 314.09442 182.9
[M]- 314.09552 182.9
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