CID 22451584

186593-28-2

Structural Information

Molecular Formula

C₇H₆BrNO₂

SMILES

CC(=O)OC1=CN=C(C=C1)Br

InChI

InChI=1S/C7H6BrNO2/c1-5(10)11-6-2-3-7(8)9-4-6/h2-4H,1H3

InChIKey

CMAJZWMXEYGGIM-UHFFFAOYSA-N

Compound name

(6-bromo-3-pyridinyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 214.95819 Da
Monoisotopic Mass: 1.6
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]+	215.965466	133.0
[M+Na]+	237.947408	145.3
[M-H]-	213.950914	138.4
[M+NH4]+	232.992013	154.1
[M+K]+	253.921348	135.6
[M+H-H2O]+	197.955450	132.9
[M+HCOO]-	259.956391	154.2
[M+CH3COO]-	273.972041	182.9
[M+Na-2H]-	235.932856	141.5
[M]+	214.95764142	153.1
[M]-	214.95873858	153.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe