CID 1489

4-(2,4-dichlorophenoxy)butanoic acid

Structural Information

Molecular Formula

C₁₀H₁₀Cl₂O₃

SMILES

C1=CC(=C(C=C1Cl)Cl)OCCCC(=O)O

InChI

InChI=1S/C10H10Cl2O3/c11-7-3-4-9(8(12)6-7)15-5-1-2-10(13)14/h3-4,6H,1-2,5H2,(H,13,14)

InChIKey

YIVXMZJTEQBPQO-UHFFFAOYSA-N

Compound name

4-(2,4-dichlorophenoxy)butanoic acid

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 76
References: 9955
Patents: 248.0007 Da
Monoisotopic Mass: 3.5
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]+	249.00798	146.5
[M+Na]+	270.98992	156.0
[M-H]-	246.99342	148.5
[M+NH4]+	266.03452	164.7
[M+K]+	286.96386	151.0
[M+H-H2O]+	230.99796	142.9
[M+HCOO]-	292.99890	159.6
[M+CH3COO]-	307.01455	188.5
[M+Na-2H]-	268.97537	150.1
[M]+	248.00015	151.7
[M]-	248.00125	151.7

Literature stripe

literature stripe

Patent stripe

patents stripe