CID 10490868

3381-73-5

Structural Information

Molecular Formula

C₈H₆BrClO₂

SMILES

C1=CC(=CC=C1C(C(=O)O)Br)Cl

InChI

InChI=1S/C8H6BrClO2/c9-7(8(11)12)5-1-3-6(10)4-2-5/h1-4,7H,(H,11,12)

InChIKey

KKOAAWLOOHBFQP-UHFFFAOYSA-N

Compound name

2-bromo-2-(4-chlorophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 168
Patents: 247.92397 Da
Monoisotopic Mass: 2.9
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]+	248.931246	140.2
[M+Na]+	270.913188	152.3
[M-H]-	246.916694	145.5
[M+NH4]+	265.957793	161.3
[M+K]+	286.887128	139.9
[M+H-H2O]+	230.921230	141.8
[M+HCOO]-	292.922171	155.5
[M+CH3COO]-	306.937821	185.9
[M+Na-2H]-	268.898636	146.1
[M]+	247.92342142	159.7
[M]-	247.92451858	159.7

Literature stripe

literature stripe

Patent stripe

patents stripe