CID 13110619

2-(5-bromo-2,3-dihydro-1h-inden-1-yl)acetic acid

Structural Information

Molecular Formula

C₁₁H₁₁BrO₂

SMILES

C1CC2=C(C1CC(=O)O)C=CC(=C2)Br

InChI

InChI=1S/C11H11BrO2/c12-9-3-4-10-7(5-9)1-2-8(10)6-11(13)14/h3-5,8H,1-2,6H2,(H,13,14)

InChIKey

XDQCSIOWFPCZRJ-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 253.99425 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]+	255.001526	152.0
[M+Na]+	276.983468	163.2
[M-H]-	252.986974	157.9
[M+NH4]+	272.028073	174.8
[M+K]+	292.957408	151.8
[M+H-H2O]+	236.991510	152.9
[M+HCOO]-	298.992451	170.7
[M+CH3COO]-	313.008101	188.9
[M+Na-2H]-	274.968916	156.4
[M]+	253.99370142	169.6
[M]-	253.99479858	169.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe