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[3,4-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

Adduct m/z Predicted CCS (Ų)
[M+H]+ 257.11455 155.3
[M+Na]+ 279.09649 169.2
[M+NH4]+ 274.14109 161.5
[M+K]+ 295.07043 165.3
[M-H]- 255.09999 157.8
[M+Na-2H]- 277.08194 162.8
[M]+ 256.10672 157.7
[M]- 256.10782 157.7
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

No patent data available for this compound.