CID 136182943

1156999-03-9

Structural Information

Molecular Formula
C12H9BrN4O
SMILES
CC1=NC2=C(C=NN2C3=CC(=CC=C3)Br)C(=O)N1
InChI
InChI=1S/C12H9BrN4O/c1-7-15-11-10(12(18)16-7)6-14-17(11)9-4-2-3-8(13)5-9/h2-6H,1H3,(H,15,16,18)
InChIKey
OQCYRTXMSZFCPA-UHFFFAOYSA-N
Compound name
1-(3-bromophenyl)-6-methyl-5H-pyrazolo[3,4-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

303.99597 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.00325 156.6
[M+Na]+ 326.98519 172.4
[M-H]- 302.98869 162.1
[M+NH4]+ 322.02979 173.0
[M+K]+ 342.95913 159.1
[M+H-H2O]+ 286.99323 154.9
[M+HCOO]- 348.99417 175.1
[M+CH3COO]- 363.00982 170.9
[M+Na-2H]- 324.97064 164.5
[M]+ 303.99542 177.1
[M]- 303.99652 177.1
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

No patent data available for this compound.