CID 135493710

3-bromo-1,2-dihydropyrazolo[3,4-d]pyrimidin-4-one

Structural Information

Molecular Formula
C5H3BrN4O
SMILES
C1=NC2=NNC(=C2C(=O)N1)Br
InChI
InChI=1S/C5H3BrN4O/c6-3-2-4(10-9-3)7-1-8-5(2)11/h1H,(H2,7,8,9,10,11)
InChIKey
KAHCKNUEZSETEP-UHFFFAOYSA-N
Compound name
3-bromo-2,5-dihydropyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

45
Patents

213.94902 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 214.95630 130.4
[M+Na]+ 236.93824 146.1
[M-H]- 212.94174 131.4
[M+NH4]+ 231.98284 149.5
[M+K]+ 252.91218 133.6
[M+H-H2O]+ 196.94628 130.0
[M+HCOO]- 258.94722 148.5
[M+CH3COO]- 272.96287 145.5
[M+Na-2H]- 234.92369 140.8
[M]+ 213.94847 148.5
[M]- 213.94957 148.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe