CID 20474649

3-(3-methyl-2,6-dioxo-2,3,6,9-tetrahydro-1h-purin-1-yl)propanoic acid

Structural Information

Molecular Formula
C9H10N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)CCC(=O)O)NC=N2
InChI
InChI=1S/C9H10N4O4/c1-12-7-6(10-4-11-7)8(16)13(9(12)17)3-2-5(14)15/h4H,2-3H2,1H3,(H,10,11)(H,14,15)
InChIKey
POOCYGOJOAWODV-UHFFFAOYSA-N
Compound name
3-(3-methyl-2,6-dioxo-7H-purin-1-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

238.0702 Da
Monoisotopic Mass

-0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.07748 148.6
[M+Na]+ 261.05942 161.3
[M-H]- 237.06292 147.0
[M+NH4]+ 256.10402 162.9
[M+K]+ 277.03336 157.0
[M+H-H2O]+ 221.06746 141.2
[M+HCOO]- 283.06840 167.1
[M+CH3COO]- 297.08405 186.6
[M+Na-2H]- 259.04487 153.2
[M]+ 238.06965 152.4
[M]- 238.07075 152.4
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

No patent data available for this compound.