CID 69672813

1378388-19-2

Structural Information

Molecular Formula

C₁₇H₁₄BrClO₂

SMILES

C1CC2=C(C=C(C=C2)OCC3=C(C=CC(=C3)Cl)Br)C(=O)C1

InChI

InChI=1S/C17H14BrClO2/c18-16-7-5-13(19)8-12(16)10-21-14-6-4-11-2-1-3-17(20)15(11)9-14/h4-9H,1-3,10H2

InChIKey

MMKIEEGFUOAIAU-UHFFFAOYSA-N

Compound name

7-[(2-bromo-5-chlorophenyl)methoxy]-3,4-dihydro-2H-naphthalen-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 144
Patents: 363.98657 Da
Monoisotopic Mass: 4.8
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]+	364.99385	174.5
[M+Na]+	386.97579	186.5
[M-H]-	362.97929	184.1
[M+NH4]+	382.02039	192.9
[M+K]+	402.94973	172.9
[M+H-H2O]+	346.98383	174.1
[M+HCOO]-	408.98477	188.5
[M+CH3COO]-	423.00042	187.8
[M+Na-2H]-	384.96124	179.4
[M]+	363.98602	194.8
[M]-	363.98712	194.8

Literature stripe

literature stripe

Patent stripe

patents stripe