CID 17750040

15084-55-6

Structural Information

Molecular Formula

C₁₀H₉BrOS

SMILES

C1CC(=O)C2=C(C=CC(=C2)Br)SC1

InChI

InChI=1S/C10H9BrOS/c11-7-3-4-10-8(6-7)9(12)2-1-5-13-10/h3-4,6H,1-2,5H2

InChIKey

RTRHFNSMIKVOHZ-UHFFFAOYSA-N

Compound name

7-bromo-3,4-dihydro-2H-1-benzothiepin-5-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 255.95575 Da
Monoisotopic Mass: 3.0
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]+	256.96303	129.9
[M+Na]+	278.94497	132.7
[M+NH4]+	273.98957	135.9
[M+K]+	294.91891	132.0
[M-H]-	254.94847	131.5
[M+Na-2H]-	276.93042	134.1
[M]+	255.95520	130.1
[M]-	255.95630	130.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe