CID 75357560

57368-92-0

Structural Information

Molecular Formula

C₁₁H₁₀BrNO

SMILES

C1CC2=C3C(=CC(=C2)Br)CC(=O)N3C1

InChI

InChI=1S/C11H10BrNO/c12-9-4-7-2-1-3-13-10(14)6-8(5-9)11(7)13/h4-5H,1-3,6H2

InChIKey

SJRMYNXHZHUHFU-UHFFFAOYSA-N

Compound name

6-bromo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-trien-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 250.99458 Da
Monoisotopic Mass: 2.0
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]+	252.00186	149.9
[M+Na]+	273.98380	162.0
[M-H]-	249.98730	155.9
[M+NH4]+	269.02840	173.7
[M+K]+	289.95774	150.8
[M+H-H2O]+	233.99184	150.3
[M+HCOO]-	295.99278	166.9
[M+CH3COO]-	310.00843	164.5
[M+Na-2H]-	271.96925	156.4
[M]+	250.99403	167.3
[M]-	250.99513	167.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe