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 156.2
[M+Na]+ 279.09649 167.9
[M-H]- 255.09999 158.8
[M+NH4]+ 274.14109 169.6
[M+K]+ 295.07043 161.4
[M+H-H2O]+ 239.10453 146.9
[M+HCOO]- 301.10547 178.3
[M+CH3COO]- 315.12112 168.0
[M+Na-2H]- 277.08194 163.5
[M]+ 256.10672 156.0
[M]- 256.10782 156.0
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.