CID 135744259

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

Structural Information

Molecular Formula
C13H12N6OS
SMILES
CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CS4)NC=N2
InChI
InChI=1S/C13H12N6OS/c1-2-5-18-11-9(14-7-15-11)12-17-16-10(19(12)13(18)20)8-4-3-6-21-8/h3-4,6-7H,2,5H2,1H3,(H,14,15)
InChIKey
GZIKGIIDDDZKHQ-UHFFFAOYSA-N
Compound name
6-propyl-3-thiophen-2-yl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

300.0793 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.08658 165.6
[M+Na]+ 323.06852 180.3
[M+NH4]+ 318.11312 172.4
[M+K]+ 339.04246 177.6
[M-H]- 299.07202 166.4
[M+Na-2H]- 321.05397 170.9
[M]+ 300.07875 168.3
[M]- 300.07985 168.3
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