CID 43840225

3-(3-methyl-2,6-dioxo-2,3,6,7-tetrahydro-1h-purin-8-yl)propanoic acid

Structural Information

Molecular Formula
C9H10N4O4
SMILES
CN1C2=C(C(=O)NC1=O)NC(=N2)CCC(=O)O
InChI
InChI=1S/C9H10N4O4/c1-13-7-6(8(16)12-9(13)17)10-4(11-7)2-3-5(14)15/h2-3H2,1H3,(H,10,11)(H,14,15)(H,12,16,17)
InChIKey
YHGZELDCUZIIRE-UHFFFAOYSA-N
Compound name
3-(3-methyl-2,6-dioxo-7H-purin-8-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

238.0702 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 239.077476 149.6
[M+Na]+ 261.059418 161.8
[M-H]- 237.062924 146.6
[M+NH4]+ 256.104023 163.2
[M+K]+ 277.033358 156.7
[M+H-H2O]+ 221.067460 142.4
[M+HCOO]- 283.068401 166.6
[M+CH3COO]- 297.084051 184.3
[M+Na-2H]- 259.044866 153.6
[M]+ 238.06965142 151.5
[M]- 238.07074858 151.5
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.