CID 78346

Pyrimidine-5-carboxylic acid

Structural Information

Molecular Formula

C₅H₄N₂O₂

SMILES

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

InChI

InChI=1S/C5H4N2O2/c8-5(9)4-1-6-3-7-2-4/h1-3H,(H,8,9)

InChIKey

IIVUJUOJERNGQX-UHFFFAOYSA-N

Compound name

pyrimidine-5-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 7
References: 3976
Patents: 124.027275 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]+	125.03455	120.5
[M+Na]+	147.01649	129.2
[M-H]-	123.02000	120.4
[M+NH4]+	142.06110	139.1
[M+K]+	162.99043	128.0
[M+H-H2O]+	107.02454	113.9
[M+HCOO]-	169.02548	141.9
[M+CH3COO]-	183.04113	166.0
[M+Na-2H]-	145.00194	129.3
[M]+	124.02673	119.6
[M]-	124.02782	119.6

Literature stripe

literature stripe

Patent stripe

patents stripe