CID 117422429

1823559-74-5

Structural Information

Molecular Formula

C₈H₅BrClFO₂

SMILES

C1=CC(=C(C(=C1F)CC(=O)O)Br)Cl

InChI

InChI=1S/C8H5BrClFO2/c9-8-4(3-7(12)13)6(11)2-1-5(8)10/h1-2H,3H2,(H,12,13)

InChIKey

PNJXXXLANXKEAV-UHFFFAOYSA-N

Compound name

2-(2-bromo-3-chloro-6-fluorophenyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 71
Patents: 265.91455 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]+	266.92183	142.0
[M+Na]+	288.90377	156.0
[M-H]-	264.90727	146.5
[M+NH4]+	283.94837	162.9
[M+K]+	304.87771	142.8
[M+H-H2O]+	248.91181	142.8
[M+HCOO]-	310.91275	157.2
[M+CH3COO]-	324.92840	189.7
[M+Na-2H]-	286.88922	147.1
[M]+	265.91400	161.6
[M]-	265.91510	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe