CID 44472568

1063331-94-1

Structural Information

Molecular Formula
C17H16ClN7
SMILES
CC1=CC(=NN1C2=NC(=C3C(=N2)N(C=N3)C)NC4=CC=C(C=C4)Cl)C
InChI
InChI=1S/C17H16ClN7/c1-10-8-11(2)25(23-10)17-21-15(14-16(22-17)24(3)9-19-14)20-13-6-4-12(18)5-7-13/h4-9H,1-3H3,(H,20,21,22)
InChIKey
DVQOPNIPUIOXHU-UHFFFAOYSA-N
Compound name
N-(4-chlorophenyl)-2-(3,5-dimethylpyrazol-1-yl)-9-methylpurin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

22
Patents

353.11557 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 354.12285 181.4
[M+Na]+ 376.10479 198.8
[M+NH4]+ 371.14939 188.1
[M+K]+ 392.07873 194.4
[M-H]- 352.10829 185.5
[M+Na-2H]- 374.09024 190.3
[M]+ 353.11502 185.4
[M]- 353.11612 185.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe