CID 491317

4-benzyl-1-prop-2-ynylpyrazolo[5,4-d]pyrimidine

Structural Information

Molecular Formula
C15H12N4
SMILES
C#CCN1C2=NC=NC(=C2C=N1)CC3=CC=CC=C3
InChI
InChI=1S/C15H12N4/c1-2-8-19-15-13(10-18-19)14(16-11-17-15)9-12-6-4-3-5-7-12/h1,3-7,10-11H,8-9H2
InChIKey
NAYRANJRVJBKIY-UHFFFAOYSA-N
Compound name
4-benzyl-1-prop-2-ynylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

248.1062 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 249.11348 155.8
[M+Na]+ 271.09542 167.9
[M-H]- 247.09892 154.7
[M+NH4]+ 266.14002 167.7
[M+K]+ 287.06936 159.4
[M+H-H2O]+ 231.10346 138.6
[M+HCOO]- 293.10440 169.9
[M+CH3COO]- 307.12005 165.2
[M+Na-2H]- 269.08087 160.8
[M]+ 248.10565 151.6
[M]- 248.10675 151.6
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.