CID 33728243

819850-17-4

Structural Information

Molecular Formula

C₇H₈N₂O₂

SMILES

C1=CN=CN=C1CCC(=O)O

InChI

InChI=1S/C7H8N2O2/c10-7(11)2-1-6-3-4-8-5-9-6/h3-5H,1-2H2,(H,10,11)

InChIKey

VWNJMRNPQZKKAU-UHFFFAOYSA-N

Compound name

3-pyrimidin-4-ylpropanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 52
Patents: 152.05858 Da
Monoisotopic Mass: 0.0
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]+	153.06586	129.7
[M+Na]+	175.04780	137.5
[M-H]-	151.05130	129.2
[M+NH4]+	170.09240	147.2
[M+K]+	191.02174	135.8
[M+H-H2O]+	135.05584	122.6
[M+HCOO]-	197.05678	150.5
[M+CH3COO]-	211.07243	172.0
[M+Na-2H]-	173.03325	137.4
[M]+	152.05803	129.5
[M]-	152.05913	129.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe