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 166.6
[M+Na]+ 323.06852 182.8
[M-H]- 299.07202 170.2
[M+NH4]+ 318.11312 182.4
[M+K]+ 339.04246 176.9
[M+H-H2O]+ 283.07656 159.8
[M+HCOO]- 345.07750 182.9
[M+CH3COO]- 359.09315 179.2
[M+Na-2H]- 321.05397 166.7
[M]+ 300.07875 174.9
[M]- 300.07985 174.9
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