CID 2796

Clofibrate

Structural Information

Molecular Formula

C₁₂H₁₅ClO₃

SMILES

CCOC(=O)C(C)(C)OC1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3

InChIKey

KNHUKKLJHYUCFP-UHFFFAOYSA-N

Compound name

ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 4450
References: 55022
Patents: 242.07097 Da
Monoisotopic Mass: 3.3
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]+	243.07825	151.7
[M+Na]+	265.06019	164.3
[M+NH4]+	260.10479	159.4
[M+K]+	281.03413	158.4
[M-H]-	241.06369	152.5
[M+Na-2H]-	263.04564	157.7
[M]+	242.07042	154.0
[M]-	242.07152	154.0

Literature stripe

literature stripe

Patent stripe

patents stripe