CID 3077727

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

Structural Information

Molecular Formula

C₁₄H₁₄N₆O₂

SMILES

CCCN1C2=C(C3=NN=C(N3C1=O)C4=CC=CO4)N(C=N2)C

InChI

InChI=1S/C14H14N6O2/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

WNSDRNKFEAICRN-UHFFFAOYSA-N

Compound name

3-(furan-2-yl)-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: 298.11783 Da
Monoisotopic Mass: 0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	299.125106	167.5
[M+Na]+	321.107048	182.8
[M-H]-	297.110554	172.2
[M+NH4]+	316.151653	181.5
[M+K]+	337.080988	178.8
[M+H-H2O]+	281.115090	158.8
[M+HCOO]-	343.116031	187.9
[M+CH3COO]-	357.131681	180.4
[M+Na-2H]-	319.092496	169.3
[M]+	298.11728142	177.0
[M]-	298.11837858	177.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe