CID 3061967

80030-90-6

Structural Information

Molecular Formula
C13H12N4O
SMILES
CC1=C2C(=NN1)C(=O)N(C=N2)CC3=CC=CC=C3
InChI
InChI=1S/C13H12N4O/c1-9-11-12(16-15-9)13(18)17(8-14-11)7-10-5-3-2-4-6-10/h2-6,8H,7H2,1H3,(H,15,16)
InChIKey
FBZSXEMKESNDEA-UHFFFAOYSA-N
Compound name
6-benzyl-3-methyl-2H-pyrazolo[4,3-d]pyrimidin-7-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

240.1011 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 241.10838 153.5
[M+Na]+ 263.09032 165.6
[M-H]- 239.09382 155.7
[M+NH4]+ 258.13492 168.1
[M+K]+ 279.06426 159.2
[M+H-H2O]+ 223.09836 144.1
[M+HCOO]- 285.09930 173.6
[M+CH3COO]- 299.11495 165.8
[M+Na-2H]- 261.07577 160.4
[M]+ 240.10055 155.3
[M]- 240.10165 155.3
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.