CID 83853264

187833-72-3

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

C1CC2=C(C=C(C=C2)Br)C(=O)NC1

InChI

InChI=1S/C10H10BrNO/c11-8-4-3-7-2-1-5-12-10(13)9(7)6-8/h3-4,6H,1-2,5H2,(H,12,13)

InChIKey

OHHJXRYJZFFFSR-UHFFFAOYSA-N

Compound name

8-bromo-2,3,4,5-tetrahydro-2-benzazepin-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 17
Patents: 238.99458 Da
Monoisotopic Mass: 2.3
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]+	240.00186	139.8
[M+Na]+	261.98380	149.2
[M-H]-	237.98730	145.3
[M+NH4]+	257.02840	159.1
[M+K]+	277.95774	141.8
[M+H-H2O]+	221.99184	140.6
[M+HCOO]-	283.99278	156.1
[M+CH3COO]-	298.00843	153.3
[M+Na-2H]-	259.96925	147.4
[M]+	238.99403	151.3
[M]-	238.99513	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe