CID 21985933

847907-57-7

Structural Information

Molecular Formula

C₉H₁₀BrNO₂

SMILES

CCOC(=O)C(C1=CN=CC=C1)Br

InChI

InChI=1S/C9H10BrNO2/c1-2-13-9(12)8(10)7-4-3-5-11-6-7/h3-6,8H,2H2,1H3

InChIKey

DWCRQBDXYFKAES-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-2-pyridin-3-ylacetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 242.98949 Da
Monoisotopic Mass: 1.9
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]+	243.996766	143.5
[M+Na]+	265.978708	153.8
[M-H]-	241.982214	148.3
[M+NH4]+	261.023313	163.1
[M+K]+	281.952648	144.0
[M+H-H2O]+	225.986750	142.8
[M+HCOO]-	287.987691	163.0
[M+CH3COO]-	302.003341	188.3
[M+Na-2H]-	263.964156	150.4
[M]+	242.98894142	163.3
[M]-	242.99003858	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe