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[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

29
Patents

184.01518 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 185.02246 133.0
[M+Na]+ 207.00440 147.4
[M-H]- 183.00790 132.1
[M+NH4]+ 202.04900 151.1
[M+K]+ 222.97834 142.1
[M+H-H2O]+ 167.01244 125.8
[M+HCOO]- 229.01338 149.3
[M+CH3COO]- 243.02903 146.8
[M+Na-2H]- 204.98985 140.7
[M]+ 184.01463 136.5
[M]- 184.01573 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