CID 22620767

5-bromoazepan-4-one hydrobromide

Structural Information

Molecular Formula

C₆H₁₀BrNO

SMILES

C1CNCCC(=O)C1Br

InChI

InChI=1S/C6H10BrNO/c7-5-1-3-8-4-2-6(5)9/h5,8H,1-4H2

InChIKey

WONKMHZDXFHNDQ-UHFFFAOYSA-N

Compound name

5-bromoazepan-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 54
Patents: 190.99458 Da
Monoisotopic Mass: 0.5
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]+	192.001856	127.4
[M+Na]+	213.983798	135.1
[M-H]-	189.987304	131.6
[M+NH4]+	209.028403	147.0
[M+K]+	229.957738	129.0
[M+H-H2O]+	173.991840	127.6
[M+HCOO]-	235.992781	143.5
[M+CH3COO]-	250.008431	178.9
[M+Na-2H]-	211.969246	134.0
[M]+	190.99403142	136.9
[M]-	190.99512858	136.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe