CID 3054623

Sgd 57-77

Structural Information

Molecular Formula

C₁₃H₁₇ClO₃

SMILES

CCC(C)(C(=O)OCC)OC1=CC=C(C=C1)Cl

InChI

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

InChIKey

ABQSBTGFNFVYKI-UHFFFAOYSA-N

Compound name

ethyl 2-(4-chlorophenoxy)-2-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 73
Patents: 256.0866 Da
Monoisotopic Mass: 3.6
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	155.9
[M+Na]+	279.07582	163.8
[M-H]-	255.07932	159.5
[M+NH4]+	274.12042	174.1
[M+K]+	295.04976	160.9
[M+H-H2O]+	239.08386	150.9
[M+HCOO]-	301.08480	173.0
[M+CH3COO]-	315.10045	194.0
[M+Na-2H]-	277.06127	160.5
[M]+	256.08605	162.2
[M]-	256.08715	162.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe