CID 68812

Dulofibrate

Structural Information

Molecular Formula

C₁₆H₁₄Cl₂O₃

SMILES

CC(C)(C(=O)OC1=CC=C(C=C1)Cl)OC2=CC=C(C=C2)Cl

InChI

InChI=1S/C16H14Cl2O3/c1-16(2,21-14-9-5-12(18)6-10-14)15(19)20-13-7-3-11(17)4-8-13/h3-10H,1-2H3

InChIKey

NIVDRJXCJCEFDD-UHFFFAOYSA-N

Compound name

(4-chlorophenyl) 2-(4-chlorophenoxy)-2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 2
References: 52
Patents: 324.032 Da
Monoisotopic Mass: 5.2
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]+	325.039276	168.8
[M+Na]+	347.021218	178.0
[M-H]-	323.024724	175.3
[M+NH4]+	342.065823	184.5
[M+K]+	362.995158	172.7
[M+H-H2O]+	307.029260	163.0
[M+HCOO]-	369.030201	181.2
[M+CH3COO]-	383.045851	204.1
[M+Na-2H]-	345.006666	172.9
[M]+	324.03145142	175.4
[M]-	324.03254858	175.4

Literature stripe

literature stripe

Patent stripe

patents stripe