CID 135891647

3-{1-methyl-4-oxo-1h,4h,5h-pyrazolo[3,4-d]pyrimidin-6-yl}propanoic acid

Structural Information

Molecular Formula
C9H10N4O3
SMILES
CN1C2=C(C=N1)C(=O)NC(=N2)CCC(=O)O
InChI
InChI=1S/C9H10N4O3/c1-13-8-5(4-10-13)9(16)12-6(11-8)2-3-7(14)15/h4H,2-3H2,1H3,(H,14,15)(H,11,12,16)
InChIKey
UCAUVNVDANIZHI-UHFFFAOYSA-N
Compound name
3-(1-methyl-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

222.07529 Da
Monoisotopic Mass

-1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 223.082566 146.5
[M+Na]+ 245.064508 158.3
[M-H]- 221.068014 144.5
[M+NH4]+ 240.109113 161.4
[M+K]+ 261.038448 154.0
[M+H-H2O]+ 205.072550 138.9
[M+HCOO]- 267.073491 164.8
[M+CH3COO]- 281.089141 183.7
[M+Na-2H]- 243.049956 151.8
[M]+ 222.07474142 149.2
[M]- 222.07583858 149.2
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.