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: 514
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	129.1
[M+Na]+	175.04780	137.5
[M-H]-	151.05130	130.1
[M+NH4]+	170.09240	147.4
[M+K]+	191.02174	136.7
[M+H-H2O]+	135.05584	121.8
[M+HCOO]-	197.05678	151.4
[M+CH3COO]-	211.07243	174.0
[M+Na-2H]-	173.03325	137.3
[M]+	152.05803	130.8
[M]-	152.05913	130.8

Literature stripe

literature stripe

Patent stripe

patents stripe