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 149.0
[M+Na]+ 249.07468 161.6
[M-H]- 225.07818 151.4
[M+NH4]+ 244.11928 164.2
[M+K]+ 265.04862 155.4
[M+H-H2O]+ 209.08272 139.8
[M+HCOO]- 271.08366 169.5
[M+CH3COO]- 285.09931 161.7
[M+Na-2H]- 247.06013 156.5
[M]+ 226.08491 150.4
[M]- 226.08601 150.4
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