CID 21329195

Ethyl 5-bromopyrimidine-4-carboxylate

Structural Information

Molecular Formula

C₇H₇BrN₂O₂

SMILES

CCOC(=O)C1=NC=NC=C1Br

InChI

InChI=1S/C7H7BrN2O2/c1-2-12-7(11)6-5(8)3-9-4-10-6/h3-4H,2H2,1H3

InChIKey

GHOKOMYFAWORIY-UHFFFAOYSA-N

Compound name

ethyl 5-bromopyrimidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 229.96909 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]+	230.976366	135.9
[M+Na]+	252.958308	148.2
[M-H]-	228.961814	140.0
[M+NH4]+	248.002913	155.2
[M+K]+	268.932248	138.4
[M+H-H2O]+	212.966350	135.1
[M+HCOO]-	274.967291	155.9
[M+CH3COO]-	288.982941	185.5
[M+Na-2H]-	250.943756	144.6
[M]+	229.96854142	156.6
[M]-	229.96963858	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe