CID 13194125

39696-16-7

Structural Information

Molecular Formula

C₁₁H₁₁BrO

SMILES

C1CC2=C(C1)C=C(C=C2)C(=O)CBr

InChI

InChI=1S/C11H11BrO/c12-7-11(13)10-5-4-8-2-1-3-9(8)6-10/h4-6H,1-3,7H2

InChIKey

DFEHZZYGFCZAOV-UHFFFAOYSA-N

Compound name

2-bromo-1-(2,3-dihydro-1H-inden-5-yl)ethanone

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 57
Patents: 237.99933 Da
Monoisotopic Mass: 3.2
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]+	239.006606	149.1
[M+Na]+	260.988548	160.2
[M-H]-	236.992054	156.1
[M+NH4]+	256.033153	173.1
[M+K]+	276.962488	149.2
[M+H-H2O]+	220.996590	149.9
[M+HCOO]-	282.997531	169.2
[M+CH3COO]-	297.013181	188.4
[M+Na-2H]-	258.973996	154.6
[M]+	237.99878142	166.9
[M]-	237.99987858	166.9

Literature stripe

literature stripe

Patent stripe

patents stripe