CID 21471675

5-pyrimidineacetic acid

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

C1=C(C=NC=N1)CC(=O)O

InChI

InChI=1S/C6H6N2O2/c9-6(10)1-5-2-7-4-8-3-5/h2-4H,1H2,(H,9,10)

InChIKey

HEEUMCHKVXTQIP-UHFFFAOYSA-N

Compound name

2-pyrimidin-5-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 150
Patents: 138.04292 Da
Monoisotopic Mass: -0.3
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]+	139.05020	125.9
[M+Na]+	161.03214	138.2
[M+NH4]+	156.07674	133.0
[M+K]+	177.00608	133.4
[M-H]-	137.03564	125.6
[M+Na-2H]-	159.01759	132.5
[M]+	138.04237	127.3
[M]-	138.04347	127.3

Literature stripe

literature stripe

Patent stripe

patents stripe