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[3,4-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]+ 223.08257 146.5
[M+Na]+ 245.06451 158.3
[M-H]- 221.06801 144.5
[M+NH4]+ 240.10911 161.4
[M+K]+ 261.03845 154.0
[M+H-H2O]+ 205.07255 138.9
[M+HCOO]- 267.07349 164.8
[M+CH3COO]- 281.08914 183.7
[M+Na-2H]- 243.04996 151.8
[M]+ 222.07474 149.2
[M]- 222.07584 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.