CID 57198845

Ethyl 8-bromoquinoline-4-carboxylate

Structural Information

Molecular Formula

C₁₂H₁₀BrNO₂

SMILES

CCOC(=O)C1=C2C=CC=C(C2=NC=C1)Br

InChI

InChI=1S/C12H10BrNO2/c1-2-16-12(15)9-6-7-14-11-8(9)4-3-5-10(11)13/h3-7H,2H2,1H3

InChIKey

QAZUDLFASXSZFY-UHFFFAOYSA-N

Compound name

ethyl 8-bromoquinoline-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 278.9895 Da
Monoisotopic Mass: 3.1
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]+	279.996776	151.8
[M+Na]+	301.978718	163.9
[M-H]-	277.982224	157.9
[M+NH4]+	297.023323	171.5
[M+K]+	317.952658	153.0
[M+H-H2O]+	261.986760	151.2
[M+HCOO]-	323.987701	171.2
[M+CH3COO]-	338.003351	195.7
[M+Na-2H]-	299.964166	160.0
[M]+	278.98895142	172.8
[M]-	278.99004858	172.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe