CID 135484677

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

Structural Information

Molecular Formula
C6H5ClN4O
SMILES
CN1C2=C(C=N1)C(=O)NC(=N2)Cl
InChI
InChI=1S/C6H5ClN4O/c1-11-4-3(2-8-11)5(12)10-6(7)9-4/h2H,1H3,(H,9,10,12)
InChIKey
ZEOTVBXCUMNWLS-UHFFFAOYSA-N
Compound name
6-chloro-1-methyl-5H-pyrazolo[5,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

28
Patents

184.01518 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.022456 133.0
[M+Na]+ 207.004398 147.4
[M-H]- 183.007904 132.1
[M+NH4]+ 202.049003 151.1
[M+K]+ 222.978338 142.1
[M+H-H2O]+ 167.012440 125.8
[M+HCOO]- 229.013381 149.3
[M+CH3COO]- 243.029031 146.8
[M+Na-2H]- 204.989846 140.7
[M]+ 184.01463142 136.5
[M]- 184.01572858 136.5
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

patents stripe