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[5,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

22
Patents

169.99954 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 171.006816 128.5
[M+Na]+ 192.988758 142.0
[M-H]- 168.992264 126.1
[M+NH4]+ 188.033363 146.2
[M+K]+ 208.962698 136.2
[M+H-H2O]+ 152.996800 121.5
[M+HCOO]- 214.997741 143.7
[M+CH3COO]- 229.013391 141.8
[M+Na-2H]- 190.974206 137.1
[M]+ 169.99899142 129.5
[M]- 170.00008858 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