CID 25286

10443-70-6

Structural Information

Molecular Formula

C₁₃H₁₇ClO₃

SMILES

CCOC(=O)CCCOC1=C(C=C(C=C1)Cl)C

InChI

InChI=1S/C13H17ClO3/c1-3-16-13(15)5-4-8-17-12-7-6-11(14)9-10(12)2/h6-7,9H,3-5,8H2,1-2H3

InChIKey

XNKARWLGLZGMGX-UHFFFAOYSA-N

Compound name

ethyl 4-(4-chloro-2-methylphenoxy)butanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3758
Patents: 256.0866 Da
Monoisotopic Mass: 4.3
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]+	257.09388	155.4
[M+Na]+	279.07582	163.8
[M-H]-	255.07932	159.0
[M+NH4]+	274.12042	173.8
[M+K]+	295.04976	160.4
[M+H-H2O]+	239.08386	150.0
[M+HCOO]-	301.08480	174.1
[M+CH3COO]-	315.10045	194.8
[M+Na-2H]-	277.06127	158.5
[M]+	256.08605	162.5
[M]-	256.08715	162.5

Literature stripe

literature stripe

Patent stripe

patents stripe