CID 3052911

Brn 1127895

Structural Information

Molecular Formula
C14H14N4O
SMILES
CC(CC1=CC=CC=C1)N2C=NC3=C(C2=O)C=NN3
InChI
InChI=1S/C14H14N4O/c1-10(7-11-5-3-2-4-6-11)18-9-15-13-12(14(18)19)8-16-17-13/h2-6,8-10H,7H2,1H3,(H,16,17)
InChIKey
GUBBTKWVWMOSSR-UHFFFAOYSA-N
Compound name
5-(1-phenylpropan-2-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

254.11676 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 255.12404 157.4
[M+Na]+ 277.10598 167.7
[M-H]- 253.10948 159.1
[M+NH4]+ 272.15058 171.0
[M+K]+ 293.07992 161.7
[M+H-H2O]+ 237.11402 147.6
[M+HCOO]- 299.11496 176.2
[M+CH3COO]- 313.13061 168.7
[M+Na-2H]- 275.09143 163.5
[M]+ 254.11621 158.5
[M]- 254.11731 158.5
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.