CID 21220624

Ethyl 2-chloro-4-methylpyrimidine-5-carboxylate

Structural Information

Molecular Formula

C₈H₉ClN₂O₂

SMILES

CCOC(=O)C1=CN=C(N=C1C)Cl

InChI

InChI=1S/C8H9ClN2O2/c1-3-13-7(12)6-4-10-8(9)11-5(6)2/h4H,3H2,1-2H3

InChIKey

XJNJPQSXRUJCIB-UHFFFAOYSA-N

Compound name

ethyl 2-chloro-4-methylpyrimidine-5-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 199
Patents: 200.03525 Da
Monoisotopic Mass: 1.8
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]+	201.04253	138.9
[M+Na]+	223.02447	153.0
[M+NH4]+	218.06907	146.4
[M+K]+	238.99841	146.9
[M-H]-	199.02797	139.3
[M+Na-2H]-	221.00992	145.3
[M]+	200.03470	141.2
[M]-	200.03580	141.2

Literature stripe

literature stripe

Patent stripe

patents stripe