CID 135876318

1170850-14-2

Structural Information

Molecular Formula

C₁₃H₁₆N₄O₃

SMILES

CC1=CC(=O)NC(=N1)N2C(=C(C(=N2)C)CCC(=O)O)C

InChI

InChI=1S/C13H16N4O3/c1-7-6-11(18)15-13(14-7)17-9(3)10(8(2)16-17)4-5-12(19)20/h6H,4-5H2,1-3H3,(H,19,20)(H,14,15,18)

InChIKey

RVWRVGMQONRECI-UHFFFAOYSA-N

Compound name

3-[3,5-dimethyl-1-(4-methyl-6-oxo-1H-pyrimidin-2-yl)pyrazol-4-yl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 276.12225 Da
Monoisotopic Mass: 0.6
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]+	277.129526	163.6
[M+Na]+	299.111468	174.3
[M-H]-	275.114974	163.9
[M+NH4]+	294.156073	175.4
[M+K]+	315.085408	169.3
[M+H-H2O]+	259.119510	155.1
[M+HCOO]-	321.120451	180.7
[M+CH3COO]-	335.136101	196.7
[M+Na-2H]-	297.096916	163.7
[M]+	276.12170142	165.7
[M]-	276.12279858	165.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.