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

5
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

patents stripe