CID 50989010

2-{3-bromo-1-methyl-4-oxo-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-5-yl}acetic acid

Structural Information

Molecular Formula
C8H7BrN4O3
SMILES
CN1C2=C(C(=N1)Br)C(=O)N(C=N2)CC(=O)O
InChI
InChI=1S/C8H7BrN4O3/c1-12-7-5(6(9)11-12)8(16)13(3-10-7)2-4(14)15/h3H,2H2,1H3,(H,14,15)
InChIKey
PEFMXYOCMKWEST-UHFFFAOYSA-N
Compound name
2-(3-bromo-1-methyl-4-oxopyrazolo[3,4-d]pyrimidin-5-yl)acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

285.97015 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.97743 146.6
[M+Na]+ 308.95937 162.6
[M-H]- 284.96287 149.3
[M+NH4]+ 304.00397 163.8
[M+K]+ 324.93331 151.2
[M+H-H2O]+ 268.96741 145.7
[M+HCOO]- 330.96835 164.7
[M+CH3COO]- 344.98400 194.1
[M+Na-2H]- 306.94482 153.6
[M]+ 285.96960 169.5
[M]- 285.97070 169.5
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

No patent data available for this compound.