CID 21329182

Ethyl 5-chloropyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₇H₇ClN₂O₂

SMILES

CCOC(=O)C1=NC=NC=C1Cl

InChI

InChI=1S/C7H7ClN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3

InChIKey

DEYGEGYALNIWBC-UHFFFAOYSA-N

Compound name

ethyl 5-chloropyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 186.0196 Da
Monoisotopic Mass: 1.4
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]+	187.02688	134.5
[M+Na]+	209.00882	148.4
[M+NH4]+	204.05342	142.1
[M+K]+	224.98276	142.4
[M-H]-	185.01232	134.9
[M+Na-2H]-	206.99427	141.4
[M]+	186.01905	136.7
[M]-	186.02015	136.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe