CID 31060

Lifibrate

Structural Information

Molecular Formula

C₂₀H₂₁Cl₂NO₄

SMILES

CN1CCC(CC1)OC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H21Cl2NO4/c1-23-12-10-18(11-13-23)25-19(24)20(26-16-6-2-14(21)3-7-16)27-17-8-4-15(22)5-9-17/h2-9,18,20H,10-13H2,1H3

InChIKey

QDGIAPPCJRFVEK-UHFFFAOYSA-N

Compound name

(1-methylpiperidin-4-yl) 2,2-bis(4-chlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 6
References: 1227
Patents: 409.08478 Da
Monoisotopic Mass: 5.5
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]+	410.092056	190.3
[M+Na]+	432.073998	195.7
[M-H]-	408.077504	196.9
[M+NH4]+	427.118603	200.2
[M+K]+	448.047938	190.6
[M+H-H2O]+	392.082040	181.1
[M+HCOO]-	454.082981	197.7
[M+CH3COO]-	468.098631	219.1
[M+Na-2H]-	430.059446	189.4
[M]+	409.08423142	193.6
[M]-	409.08532858	193.6

Literature stripe

literature stripe

Patent stripe

patents stripe