CID 79356741

Schembl28032996

Structural Information

Molecular Formula

C₈H₆ClFO₃

SMILES

C1=CC(=CC=C1OC(C(=O)O)F)Cl

InChI

InChI=1S/C8H6ClFO3/c9-5-1-3-6(4-2-5)13-7(10)8(11)12/h1-4,7H,(H,11,12)

InChIKey

AIXMHUANDZEIEA-UHFFFAOYSA-N

Compound name

2-(4-chlorophenoxy)-2-fluoroacetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 203.99895 Da
Monoisotopic Mass: 2.4
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]+	205.00623	134.7
[M+Na]+	226.98817	143.6
[M-H]-	202.99167	136.1
[M+NH4]+	222.03277	153.9
[M+K]+	242.96211	140.5
[M+H-H2O]+	186.99621	129.5
[M+HCOO]-	248.99715	151.5
[M+CH3COO]-	263.01280	180.3
[M+Na-2H]-	224.97362	139.0
[M]+	203.99840	136.1
[M]-	203.99950	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe