CID 2757184

86499-96-9

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

C1CC2=CC=CC=C2NC(=O)C1Br

InChI

InChI=1S/C10H10BrNO/c11-8-6-5-7-3-1-2-4-9(7)12-10(8)13/h1-4,8H,5-6H2,(H,12,13)

InChIKey

JMXPGCGROVEPID-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 106
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]+	240.001856	139.8
[M+Na]+	261.983798	149.2
[M-H]-	237.987304	145.3
[M+NH4]+	257.028403	159.1
[M+K]+	277.957738	141.8
[M+H-H2O]+	221.991840	140.6
[M+HCOO]-	283.992781	156.1
[M+CH3COO]-	298.008431	153.3
[M+Na-2H]-	259.969246	147.4
[M]+	238.99403142	151.3
[M]-	238.99512858	151.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe