CID 5469389

Nsc687663

Structural Information

Molecular Formula

C₁₆H₁₁BrO

SMILES

C\1C2=CC=CC=C2C(=O)/C1=C/C3=CC(=CC=C3)Br

InChI

InChI=1S/C16H11BrO/c17-14-6-3-4-11(9-14)8-13-10-12-5-1-2-7-15(12)16(13)18/h1-9H,10H2/b13-8+

InChIKey

BVIWTKYMZMLBTA-MDWZMJQESA-N

Compound name

(2E)-2-[(3-bromophenyl)methylidene]-3H-inden-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 0
Patents: 297.99933 Da
Monoisotopic Mass: 4.5
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]+	299.00661	163.3
[M+Na]+	320.98855	175.6
[M-H]-	296.99205	173.6
[M+NH4]+	316.03315	185.2
[M+K]+	336.96249	162.7
[M+H-H2O]+	280.99659	163.4
[M+HCOO]-	342.99753	184.3
[M+CH3COO]-	357.01318	178.0
[M+Na-2H]-	318.97400	168.1
[M]+	297.99878	180.9
[M]-	297.99988	180.9

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.