CID 135408757

6-chloro-1h,4h,7h-pyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C5H3ClN4O
SMILES
C1=NNC2=C1C(=O)NC(=N2)Cl
InChI
InChI=1S/C5H3ClN4O/c6-5-8-3-2(1-7-10-3)4(11)9-5/h1H,(H2,7,8,9,10,11)
InChIKey
IHMWOTGINGMVHR-UHFFFAOYSA-N
Compound name
6-chloro-1,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

169.99954 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.00682 128.5
[M+Na]+ 192.98876 142.0
[M-H]- 168.99226 126.1
[M+NH4]+ 188.03336 146.2
[M+K]+ 208.96270 136.2
[M+H-H2O]+ 152.99680 121.5
[M+HCOO]- 214.99774 143.7
[M+CH3COO]- 229.01339 141.8
[M+Na-2H]- 190.97421 137.1
[M]+ 169.99899 129.5
[M]- 170.00009 129.5
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