CID 83730191

1314661-28-3

Structural Information

Molecular Formula

C₁₁H₁₁BrO₂

SMILES

CC1=C(C=C(C=C1)C2(CC2)C(=O)O)Br

InChI

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

InChIKey

OKTGSTQCEKHALZ-UHFFFAOYSA-N

Compound name

1-(3-bromo-4-methylphenyl)cyclopropane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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	145.7
[M+Na]+	276.983468	159.1
[M-H]-	252.986974	155.0
[M+NH4]+	272.028073	163.3
[M+K]+	292.957408	148.1
[M+H-H2O]+	236.991510	146.6
[M+HCOO]-	298.992451	165.6
[M+CH3COO]-	313.008101	192.1
[M+Na-2H]-	274.968916	152.4
[M]+	253.99370142	166.2
[M]-	253.99479858	166.2

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.