CID 16002

Butoxyethanol ester of 2,4-dichlorophenoxyacetic acid

Structural Information

Molecular Formula

C₁₄H₁₈Cl₂O₄

SMILES

CCCCOCCOC(=O)COC1=C(C=C(C=C1)Cl)Cl

InChI

InChI=1S/C14H18Cl2O4/c1-2-3-6-18-7-8-19-14(17)10-20-13-5-4-11(15)9-12(13)16/h4-5,9H,2-3,6-8,10H2,1H3

InChIKey

ZMWGIGHRZQTQRE-UHFFFAOYSA-N

Compound name

2-butoxyethyl 2-(2,4-dichlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 7
References: 2451
Patents: 320.05823 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]+	321.065506	167.4
[M+Na]+	343.047448	175.6
[M-H]-	319.050954	170.2
[M+NH4]+	338.092053	183.5
[M+K]+	359.021388	171.1
[M+H-H2O]+	303.055490	162.4
[M+HCOO]-	365.056431	180.9
[M+CH3COO]-	379.072081	204.1
[M+Na-2H]-	341.032896	169.4
[M]+	320.05768142	177.4
[M]-	320.05877858	177.4

Literature stripe

literature stripe

Patent stripe

patents stripe