CID 162342529

Ethyl 5-iodopyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₇H₇IN₂O₂

SMILES

CCOC(=O)C1=NC=NC=C1I

InChI

InChI=1S/C7H7IN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3

InChIKey

BAIWUPZFGKPRCP-UHFFFAOYSA-N

Compound name

ethyl 5-iodopyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 277.95523 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]+	278.962506	140.2
[M+Na]+	300.944448	142.0
[M-H]-	276.947954	134.5
[M+NH4]+	295.989053	153.1
[M+K]+	316.918388	146.8
[M+H-H2O]+	260.952490	129.4
[M+HCOO]-	322.953431	157.2
[M+CH3COO]-	336.969081	186.7
[M+Na-2H]-	298.929896	135.2
[M]+	277.95468142	139.7
[M]-	277.95577858	139.7

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.