CID 86775337

6-chloro-1-methyl-5-phenyl-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C12H9ClN4O
SMILES
CN1C2=C(C=N1)C(=O)N(C(=N2)Cl)C3=CC=CC=C3
InChI
InChI=1S/C12H9ClN4O/c1-16-10-9(7-14-16)11(18)17(12(13)15-10)8-5-3-2-4-6-8/h2-7H,1H3
InChIKey
NVCRLNIXHSXEDW-UHFFFAOYSA-N
Compound name
6-chloro-1-methyl-5-phenylpyrazolo[5,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

260.04648 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 261.053756 155.1
[M+Na]+ 283.035698 169.5
[M-H]- 259.039204 158.6
[M+NH4]+ 278.080303 170.5
[M+K]+ 299.009638 162.8
[M+H-H2O]+ 243.043740 145.6
[M+HCOO]- 305.044681 172.1
[M+CH3COO]- 319.060331 168.2
[M+Na-2H]- 281.021146 161.5
[M]+ 260.04593142 160.5
[M]- 260.04702858 160.5
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.