CID 12367098

2-pyrimidineacetic acid

Structural Information

Molecular Formula

C₆H₆N₂O₂

SMILES

C1=CN=C(N=C1)CC(=O)O

InChI

InChI=1S/C6H6N2O2/c9-6(10)4-5-7-2-1-3-8-5/h1-3H,4H2,(H,9,10)

InChIKey

NRRCYZPJUABYHL-UHFFFAOYSA-N

Compound name

2-pyrimidin-2-ylacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 382
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]+	139.050196	125.1
[M+Na]+	161.032138	133.4
[M-H]-	137.035644	124.8
[M+NH4]+	156.076743	143.2
[M+K]+	177.006078	131.9
[M+H-H2O]+	121.040180	118.3
[M+HCOO]-	183.041121	146.2
[M+CH3COO]-	197.056771	169.0
[M+Na-2H]-	159.017586	133.3
[M]+	138.04237142	124.6
[M]-	138.04346858	124.6

Literature stripe

literature stripe

Patent stripe

patents stripe