CID 367155

Nsc636623

Structural Information

Molecular Formula

C₁₆H₉BrO₂

SMILES

C1=CC=C2C(=C1)C(=O)C(=CC3=CC(=CC=C3)Br)C2=O

InChI

InChI=1S/C16H9BrO2/c17-11-5-3-4-10(8-11)9-14-15(18)12-6-1-2-7-13(12)16(14)19/h1-9H

InChIKey

SSWWUXCZVZHJMD-UHFFFAOYSA-N

Compound name

2-[(3-bromophenyl)methylidene]indene-1,3-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 4
Patents: 311.97858 Da
Monoisotopic Mass: 4.2
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]+	312.98586	164.2
[M+Na]+	334.96780	177.4
[M-H]-	310.97130	174.9
[M+NH4]+	330.01240	185.6
[M+K]+	350.94174	164.5
[M+H-H2O]+	294.97584	164.3
[M+HCOO]-	356.97678	185.5
[M+CH3COO]-	370.99243	179.2
[M+Na-2H]-	332.95325	168.5
[M]+	311.97803	182.9
[M]-	311.97913	182.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe