CID 22329108

3951-89-1

Structural Information

Molecular Formula

C₁₀H₁₀BrNO

SMILES

C1CC(=O)C2=C(C=CC(=C2)Br)NC1

InChI

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

InChIKey

XIFKOJPBXZKSAZ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 12
Patents: 238.99458 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]+	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