CID 46311456

1214387-79-7

Structural Information

Molecular Formula

C₈H₇BrClNO₂

SMILES

CCOC(=O)C1=C(C=NC=C1Cl)Br

InChI

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

InChIKey

OBPQHNOYXBZPLJ-UHFFFAOYSA-N

Compound name

ethyl 3-bromo-5-chloropyridine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 262.93488 Da
Monoisotopic Mass: 2.4
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]+	263.942156	141.1
[M+Na]+	285.924098	154.8
[M-H]-	261.927604	146.6
[M+NH4]+	280.968703	161.5
[M+K]+	301.898038	142.9
[M+H-H2O]+	245.932140	141.6
[M+HCOO]-	307.933081	157.6
[M+CH3COO]-	321.948731	190.4
[M+Na-2H]-	283.909546	148.2
[M]+	262.93433142	163.7
[M]-	262.93542858	163.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe