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]+ 239.07748 149.6
[M+Na]+ 261.05942 161.8
[M-H]- 237.06292 146.6
[M+NH4]+ 256.10402 163.2
[M+K]+ 277.03336 156.7
[M+H-H2O]+ 221.06746 142.4
[M+HCOO]- 283.06840 166.6
[M+CH3COO]- 297.08405 184.3
[M+Na-2H]- 259.04487 153.6
[M]+ 238.06965 151.5
[M]- 238.07075 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.