CID 129651

69584-61-8

Structural Information

Molecular Formula

C₁₁H₁₃BrN₂O

SMILES

C1CCN(C2=C(C1)N=CC=C2)C(=O)CBr

InChI

InChI=1S/C11H13BrN2O/c12-8-11(15)14-7-2-1-4-9-10(14)5-3-6-13-9/h3,5-6H,1-2,4,7-8H2

InChIKey

RDRYJVYHQCKKDP-UHFFFAOYSA-N

Compound name

2-bromo-1-(6,7,8,9-tetrahydropyrido[3,2-b]azepin-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 268.02112 Da
Monoisotopic Mass: 1.8
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]+	269.02840	146.4
[M+Na]+	291.01034	155.0
[M-H]-	267.01384	151.4
[M+NH4]+	286.05494	163.8
[M+K]+	306.98428	148.4
[M+H-H2O]+	251.01838	145.4
[M+HCOO]-	313.01932	161.8
[M+CH3COO]-	327.03497	159.1
[M+Na-2H]-	288.99579	153.7
[M]+	268.02057	159.4
[M]-	268.02167	159.4

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.