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: 3
Patents: 314.09497 Da
Monoisotopic Mass: 1.3
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]+	315.102246	172.2
[M+Na]+	337.084188	189.1
[M-H]-	313.087694	177.2
[M+NH4]+	332.128793	188.3
[M+K]+	353.058128	183.7
[M+H-H2O]+	297.092230	165.2
[M+HCOO]-	359.093171	189.5
[M+CH3COO]-	373.108821	185.3
[M+Na-2H]-	335.069636	171.2
[M]+	314.09442142	182.9
[M]-	314.09551858	182.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe