CID 59589350

1256561-52-0

Structural Information

Molecular Formula

C₈H₇BrClNO₂

SMILES

CCOC(=O)C1=C(C=CN=C1Br)Cl

InChI

InChI=1S/C8H7BrClNO2/c1-2-13-8(12)6-5(10)3-4-11-7(6)9/h3-4H,2H2,1H3

InChIKey

WQSVIFKDORWTIL-UHFFFAOYSA-N

Compound name

ethyl 2-bromo-4-chloropyridine-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 262.93488 Da
Monoisotopic Mass: 2.7
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]+	263.94216	141.1
[M+Na]+	285.92410	154.8
[M-H]-	261.92760	146.6
[M+NH4]+	280.96870	161.5
[M+K]+	301.89804	142.9
[M+H-H2O]+	245.93214	141.6
[M+HCOO]-	307.93308	157.6
[M+CH3COO]-	321.94873	190.4
[M+Na-2H]-	283.90955	148.2
[M]+	262.93433	163.7
[M]-	262.93543	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe