CID 14245505

28181-39-7

Structural Information

Molecular Formula

C₈H₁₀N₂O₄

SMILES

CC1=C(C(=O)NC(=O)N1)CCC(=O)O

InChI

InChI=1S/C8H10N2O4/c1-4-5(2-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)

InChIKey

MXMIHOZDATZMMH-UHFFFAOYSA-N

Compound name

3-(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 198.06406 Da
Monoisotopic Mass: -0.8
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]+	199.07134	139.0
[M+Na]+	221.05328	148.7
[M-H]-	197.05678	136.8
[M+NH4]+	216.09788	153.9
[M+K]+	237.02722	144.8
[M+H-H2O]+	181.06132	132.7
[M+HCOO]-	243.06226	157.1
[M+CH3COO]-	257.07791	176.6
[M+Na-2H]-	219.03873	142.8
[M]+	198.06351	138.1
[M]-	198.06461	138.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.