CID 135449032

54738-75-9

Structural Information

Molecular Formula
C12H10N4O
SMILES
CC1=CC=C(C=C1)N2C3=C(C=N2)C(=O)NC=N3
InChI
InChI=1S/C12H10N4O/c1-8-2-4-9(5-3-8)16-11-10(6-15-16)12(17)14-7-13-11/h2-7H,1H3,(H,13,14,17)
InChIKey
OUNSZGRPBAHKHX-UHFFFAOYSA-N
Compound name
1-(4-methylphenyl)-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

226.08546 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.09274 148.4
[M+Na]+ 249.07468 164.9
[M+NH4]+ 244.11928 155.8
[M+K]+ 265.04862 159.5
[M-H]- 225.07818 150.5
[M+Na-2H]- 247.06013 157.2
[M]+ 226.08491 151.4
[M]- 226.08601 151.4
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

patents stripe