CID 28916576

2260936-42-1

Structural Information

Molecular Formula

C₈H₁₀N₂O₃

SMILES

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

InChI

InChI=1S/C8H10N2O3/c1-5-9-4-6(8(13)10-5)2-3-7(11)12/h4H,2-3H2,1H3,(H,11,12)(H,9,10,13)

InChIKey

WQBJLCAYUYAQSL-UHFFFAOYSA-N

Compound name

3-(2-methyl-6-oxo-1H-pyrimidin-5-yl)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 182.06914 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]+	183.07642	136.6
[M+Na]+	205.05836	145.6
[M-H]-	181.06186	135.3
[M+NH4]+	200.10296	152.7
[M+K]+	221.03230	142.7
[M+H-H2O]+	165.06640	129.9
[M+HCOO]-	227.06734	155.9
[M+CH3COO]-	241.08299	176.2
[M+Na-2H]-	203.04381	141.7
[M]+	182.06859	136.4
[M]-	182.06969	136.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe