CID 64989066

Methyl 4-chloropyrimidine-2-carboxylate

Structural Information

Molecular Formula

C₆H₅ClN₂O₂

SMILES

COC(=O)C1=NC=CC(=N1)Cl

InChI

InChI=1S/C6H5ClN2O2/c1-11-6(10)5-8-3-2-4(7)9-5/h2-3H,1H3

InChIKey

DIHSXFKKXMHFBI-UHFFFAOYSA-N

Compound name

methyl 4-chloropyrimidine-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 20
Patents: 172.00395 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]+	173.01123	128.7
[M+Na]+	194.99317	139.1
[M-H]-	170.99667	130.0
[M+NH4]+	190.03777	147.4
[M+K]+	210.96711	136.8
[M+H-H2O]+	155.00121	122.4
[M+HCOO]-	217.00215	146.7
[M+CH3COO]-	231.01780	176.0
[M+Na-2H]-	192.97862	136.4
[M]+	172.00340	132.2
[M]-	172.00450	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe