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: 35
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]+	243.99677	143.5
[M+Na]+	265.97871	153.8
[M-H]-	241.98221	148.3
[M+NH4]+	261.02331	163.1
[M+K]+	281.95265	144.0
[M+H-H2O]+	225.98675	142.8
[M+HCOO]-	287.98769	163.0
[M+CH3COO]-	302.00334	188.3
[M+Na-2H]-	263.96416	150.4
[M]+	242.98894	163.3
[M]-	242.99004	163.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe