CID 66910016

Methyl 5-chloropyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₆H₅ClN₂O₂

SMILES

COC(=O)C1=NC=NC=C1Cl

InChI

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

InChIKey

YQNDTRSJLOUIBN-UHFFFAOYSA-N

Compound name

methyl 5-chloropyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 172.00395 Da
Monoisotopic Mass: 1.0
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	130.0
[M+Na]+	194.99317	144.1
[M+NH4]+	190.03777	137.8
[M+K]+	210.96711	138.3
[M-H]-	170.99667	130.4
[M+Na-2H]-	192.97862	137.2
[M]+	172.00340	132.3
[M]-	172.00450	132.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe