CID 145874636

1884611-72-6

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C6H8BrNO/c7-5-3-1-2-4-8-6(5)9/h3H,1-2,4H2,(H,8,9)

InChIKey

MGBPFULXOPCQEX-UHFFFAOYSA-N

Compound name

6-bromo-1,2,3,4-tetrahydroazepin-7-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 188.97893 Da
Monoisotopic Mass: 1.4
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]+	189.98621	127.5
[M+Na]+	211.96815	128.9
[M+NH4]+	207.01275	131.7
[M+K]+	227.94209	130.6
[M-H]-	187.97165	127.0
[M+Na-2H]-	209.95360	130.5
[M]+	188.97838	126.3
[M]-	188.97948	126.3

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.