CID 907408

17781-08-7

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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	253.09314	154.4
[M+Na]+	275.07508	167.1
[M+NH4]+	270.11968	158.4
[M+K]+	291.04902	165.4
[M-H]-	251.07858	151.6
[M+Na-2H]-	273.06053	157.0
[M]+	252.08531	155.0
[M]-	252.08641	155.0

Literature stripe

literature stripe

Patent stripe

patents stripe