CID 50988504

2-chloro-1-(4-{1-methyl-1h-pyrazolo[3,4-d]pyrimidin-4-yl}piperazin-1-yl)ethan-1-one hydrochloride

Structural Information

Molecular Formula
C12H15ClN6O
SMILES
CN1C2=C(C=N1)C(=NC=N2)N3CCN(CC3)C(=O)CCl
InChI
InChI=1S/C12H15ClN6O/c1-17-11-9(7-16-17)12(15-8-14-11)19-4-2-18(3-5-19)10(20)6-13/h7-8H,2-6H2,1H3
InChIKey
JPGVLMXSZAUQOW-UHFFFAOYSA-N
Compound name
2-chloro-1-[4-(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.09958 Da
Monoisotopic Mass

0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.10686 167.4
[M+Na]+ 317.08880 177.4
[M-H]- 293.09230 166.9
[M+NH4]+ 312.13340 178.0
[M+K]+ 333.06274 171.6
[M+H-H2O]+ 277.09684 155.9
[M+HCOO]- 339.09778 176.3
[M+CH3COO]- 353.11343 176.7
[M+Na-2H]- 315.07425 170.1
[M]+ 294.09903 168.3
[M]- 294.10013 168.3
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.