CID 86693066

1451085-14-5

Structural Information

Molecular Formula

C₁₁H₁₀BrNO

SMILES

C1C2CC1NC(=O)C3=C2C=CC(=C3)Br

InChI

InChI=1S/C11H10BrNO/c12-7-1-2-9-6-3-8(4-6)13-11(14)10(9)5-7/h1-2,5-6,8H,3-4H2,(H,13,14)

InChIKey

YDQAWSYIQGVXML-UHFFFAOYSA-N

Compound name

5-bromo-9-azatricyclo[8.1.1.02,7]dodeca-2(7),3,5-trien-8-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 16
Patents: 250.99458 Da
Monoisotopic Mass: 2.3
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	158.2
[M+Na]+	273.98380	169.8
[M-H]-	249.98730	163.8
[M+NH4]+	269.02840	174.0
[M+K]+	289.95774	162.1
[M+H-H2O]+	233.99184	160.7
[M+HCOO]-	295.99278	169.2
[M+CH3COO]-	310.00843	169.5
[M+Na-2H]-	271.96925	167.1
[M]+	250.99403	177.3
[M]-	250.99513	177.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe