CID 4223810

Ethyl 5-pyrimidinecarboxylate

Structural Information

Molecular Formula

C₇H₈N₂O₂

SMILES

CCOC(=O)C1=CN=CN=C1

InChI

InChI=1S/C7H8N2O2/c1-2-11-7(10)6-3-8-5-9-4-6/h3-5H,2H2,1H3

InChIKey

YCWDQAKDVQNVAR-UHFFFAOYSA-N

Compound name

ethyl pyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 468
Patents: 152.05858 Da
Monoisotopic Mass: 0.5
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	129.9
[M+Na]+	175.04780	142.6
[M+NH4]+	170.09240	137.3
[M+K]+	191.02174	137.2
[M-H]-	151.05130	130.2
[M+Na-2H]-	173.03325	136.9
[M]+	152.05803	131.6
[M]-	152.05913	131.6

Literature stripe

literature stripe

Patent stripe

patents stripe