CID 50998928

76498-32-3

Structural Information

Molecular Formula

C₉H₁₁ClN₂O₂

SMILES

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

InChI

InChI=1S/C9H11ClN2O2/c1-4-14-9(13)7-5(2)8(10)12-6(3)11-7/h4H2,1-3H3

InChIKey

PFJNNQORFKVGNM-UHFFFAOYSA-N

Compound name

ethyl 6-chloro-2,5-dimethylpyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 214.0509 Da
Monoisotopic Mass: 2.5
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]+	215.05818	141.8
[M+Na]+	237.04012	152.8
[M-H]-	213.04362	143.4
[M+NH4]+	232.08472	159.5
[M+K]+	253.01406	149.8
[M+H-H2O]+	197.04816	135.6
[M+HCOO]-	259.04910	158.8
[M+CH3COO]-	273.06475	187.3
[M+Na-2H]-	235.02557	146.4
[M]+	214.05035	147.2
[M]-	214.05145	147.2

Literature stripe

literature stripe

Patent stripe

patents stripe