CID 7162

2,4,5-tb

Structural Information

Molecular Formula

C₁₀H₉Cl₃O₃

SMILES

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

InChI

InChI=1S/C10H9Cl3O3/c11-6-4-8(13)9(5-7(6)12)16-3-1-2-10(14)15/h4-5H,1-3H2,(H,14,15)

InChIKey

RTWCZQFXFMXXKP-UHFFFAOYSA-N

Compound name

4-(2,4,5-trichlorophenoxy)butanoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 707
Patents: 281.96173 Da
Monoisotopic Mass: 4.2
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]+	282.96901	151.0
[M+Na]+	304.95095	161.2
[M-H]-	280.95445	152.2
[M+NH4]+	299.99555	168.1
[M+K]+	320.92489	155.4
[M+H-H2O]+	264.95899	148.4
[M+HCOO]-	326.95993	158.7
[M+CH3COO]-	340.97558	195.0
[M+Na-2H]-	302.93640	153.0
[M]+	281.96118	156.6
[M]-	281.96228	156.6

Literature stripe

literature stripe

Patent stripe

patents stripe