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]+ 241.108376 153.5
[M+Na]+ 263.090318 165.6
[M-H]- 239.093824 155.7
[M+NH4]+ 258.134923 168.1
[M+K]+ 279.064258 159.2
[M+H-H2O]+ 223.098360 144.1
[M+HCOO]- 285.099301 173.6
[M+CH3COO]- 299.114951 165.8
[M+Na-2H]- 261.075766 160.4
[M]+ 240.10055142 155.3
[M]- 240.10164858 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.