CID 907408

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

Structural Information

Molecular Formula
C10H12N4O4
SMILES
CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCC(=O)O
InChI
InChI=1S/C10H12N4O4/c1-12-8-7(9(17)13(2)10(12)18)14(5-11-8)4-3-6(15)16/h5H,3-4H2,1-2H3,(H,15,16)
InChIKey
ZYUPLDFSBVJNIH-UHFFFAOYSA-N
Compound name
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

38
Patents

252.08586 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 253.09314 152.3
[M+Na]+ 275.07508 165.9
[M-H]- 251.07858 152.3
[M+NH4]+ 270.11968 167.1
[M+K]+ 291.04902 162.2
[M+H-H2O]+ 235.08312 144.8
[M+HCOO]- 297.08406 172.0
[M+CH3COO]- 311.09971 193.2
[M+Na-2H]- 273.06053 156.1
[M]+ 252.08531 158.7
[M]- 252.08641 158.7
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.