CID 3072247

Brn 4876451

Structural Information

Molecular Formula

C₁₂H₁₂N₆O

SMILES

CC1=CC=C(C=C1)NC2=NC3=C(C=NN3)C(=O)N2N

InChI

InChI=1S/C12H12N6O/c1-7-2-4-8(5-3-7)15-12-16-10-9(6-14-17-10)11(19)18(12)13/h2-6H,13H2,1H3,(H2,14,15,16,17)

InChIKey

OKEPLQOMEFVNNF-UHFFFAOYSA-N

Compound name

5-amino-6-(4-methylanilino)-1H-pyrazolo[5,4-d]pyrimidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 256.10727 Da
Monoisotopic Mass: 0.5
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]+	257.114546	156.2
[M+Na]+	279.096488	167.9
[M-H]-	255.099994	158.8
[M+NH4]+	274.141093	169.6
[M+K]+	295.070428	161.4
[M+H-H2O]+	239.104530	146.9
[M+HCOO]-	301.105471	178.3
[M+CH3COO]-	315.121121	168.0
[M+Na-2H]-	277.081936	163.5
[M]+	256.10672142	156.0
[M]-	256.10781858	156.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.