CID 86670862

1228551-86-7

Structural Information

Molecular Formula

C₁₂H₈BrClO

SMILES

C1=CC2=C(C=CC(=C2)Br)C=C1C(=O)CCl

InChI

InChI=1S/C12H8BrClO/c13-11-4-3-8-5-10(12(15)7-14)2-1-9(8)6-11/h1-6H,7H2

InChIKey

VPGPECRRZUJQEN-UHFFFAOYSA-N

Compound name

1-(6-bromonaphthalen-2-yl)-2-chloroethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 281.9447 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]+	282.95198	150.7
[M+Na]+	304.93392	164.0
[M-H]-	280.93742	158.0
[M+NH4]+	299.97852	172.5
[M+K]+	320.90786	150.7
[M+H-H2O]+	264.94196	151.9
[M+HCOO]-	326.94290	166.7
[M+CH3COO]-	340.95855	195.5
[M+Na-2H]-	302.91937	158.4
[M]+	281.94415	171.9
[M]-	281.94525	171.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe