CID 3052912

Brn 1120769

Structural Information

Molecular Formula

C₁₂H₁₀N₄O

SMILES

C1=CC=C(C=C1)CN2C=NC3=C(C2=O)C=NN3

InChI

InChI=1S/C12H10N4O/c17-12-10-6-14-15-11(10)13-8-16(12)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H,14,15)

InChIKey

FQXKRMCCAZDGMY-UHFFFAOYSA-N

Compound name

5-benzyl-1H-pyrazolo[3,4-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 226.08546 Da
Monoisotopic Mass: 1.0
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]+	227.09274	148.2
[M+Na]+	249.07468	159.8
[M-H]-	225.07818	150.2
[M+NH4]+	244.11928	163.1
[M+K]+	265.04862	153.7
[M+H-H2O]+	209.08272	138.7
[M+HCOO]-	271.08366	168.7
[M+CH3COO]-	285.09931	160.6
[M+Na-2H]-	247.06013	156.5
[M]+	226.08491	149.2
[M]-	226.08601	149.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe