CID 4962119

4-chloro-1-(3,5-dimethylphenyl)-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C13H11ClN4
SMILES
CC1=CC(=CC(=C1)N2C3=C(C=N2)C(=NC=N3)Cl)C
InChI
InChI=1S/C13H11ClN4/c1-8-3-9(2)5-10(4-8)18-13-11(6-17-18)12(14)15-7-16-13/h3-7H,1-2H3
InChIKey
IFYKTCBGIXRDLX-UHFFFAOYSA-N
Compound name
4-chloro-1-(3,5-dimethylphenyl)pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

258.06723 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 259.07451 157.1
[M+Na]+ 281.05645 171.0
[M-H]- 257.05995 160.4
[M+NH4]+ 276.10105 172.8
[M+K]+ 297.03039 164.0
[M+H-H2O]+ 241.06449 147.5
[M+HCOO]- 303.06543 173.4
[M+CH3COO]- 317.08108 169.9
[M+Na-2H]- 279.04190 163.0
[M]+ 258.06668 162.2
[M]- 258.06778 162.2
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