CID 52987920

1245647-11-3

Structural Information

Molecular Formula

C₁₁H₁₁BrO

SMILES

CC1=CC2=C(CCC(=O)C2)C=C1Br

InChI

InChI=1S/C11H11BrO/c1-7-4-9-5-10(13)3-2-8(9)6-11(7)12/h4,6H,2-3,5H2,1H3

InChIKey

KJSQALZVXCZTME-UHFFFAOYSA-N

Compound name

6-bromo-7-methyl-3,4-dihydro-1H-naphthalen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 237.99933 Da
Monoisotopic Mass: 2.7
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]+	239.006606	143.6
[M+Na]+	260.988548	155.5
[M-H]-	236.992054	150.9
[M+NH4]+	256.033153	166.4
[M+K]+	276.962488	144.3
[M+H-H2O]+	220.996590	144.3
[M+HCOO]-	282.997531	162.5
[M+CH3COO]-	297.013181	190.1
[M+Na-2H]-	258.973996	150.7
[M]+	237.99878142	160.7
[M]-	237.99987858	160.7

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe