CID 147158037

Schembl23813107

Structural Information

Molecular Formula

C₁₁H₁₁BrO₂

SMILES

COC(=O)C1CCC2=C1C=CC=C2Br

InChI

InChI=1S/C11H11BrO2/c1-14-11(13)9-6-5-8-7(9)3-2-4-10(8)12/h2-4,9H,5-6H2,1H3

InChIKey

BVHCZPWKSKRUPJ-UHFFFAOYSA-N

Compound name

methyl 4-bromo-2,3-dihydro-1H-indene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 253.99425 Da
Monoisotopic Mass: 2.8
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]+	255.001526	151.3
[M+Na]+	276.983468	163.1
[M-H]-	252.986974	158.6
[M+NH4]+	272.028073	174.9
[M+K]+	292.957408	152.6
[M+H-H2O]+	236.991510	152.1
[M+HCOO]-	298.992451	171.5
[M+CH3COO]-	313.008101	190.7
[M+Na-2H]-	274.968916	156.2
[M]+	253.99370142	170.6
[M]-	253.99479858	170.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe