CID 819311

3-(3,4-dichlorophenoxy)propanoic acid

Structural Information

Molecular Formula

C₉H₈Cl₂O₃

SMILES

C1=CC(=C(C=C1OCCC(=O)O)Cl)Cl

InChI

InChI=1S/C9H8Cl2O3/c10-7-2-1-6(5-8(7)11)14-4-3-9(12)13/h1-2,5H,3-4H2,(H,12,13)

InChIKey

HIJYXPCTXDQKGU-UHFFFAOYSA-N

Compound name

3-(3,4-dichlorophenoxy)propanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 233.98505 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]+	234.99233	143.1
[M+Na]+	256.97427	156.8
[M+NH4]+	252.01887	151.1
[M+K]+	272.94821	150.3
[M-H]-	232.97777	143.9
[M+Na-2H]-	254.95972	149.1
[M]+	233.98450	145.8
[M]-	233.98560	145.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe