CID 185458

Ns00120254

Structural Information

Molecular Formula

C₂₀H₂₁Cl₂NO₄

SMILES

CC(C1CCCN1)OC(=O)C(OC2=CC=C(C=C2)Cl)OC3=CC=C(C=C3)Cl

InChI

InChI=1S/C20H21Cl2NO4/c1-13(18-3-2-12-23-18)25-19(24)20(26-16-8-4-14(21)5-9-16)27-17-10-6-15(22)7-11-17/h4-11,13,18,20,23H,2-3,12H2,1H3

InChIKey

AVJLUNKLEOTKRJ-UHFFFAOYSA-N

Compound name

1-pyrrolidin-2-ylethyl 2,2-bis(4-chlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 409.08478 Da
Monoisotopic Mass: 5.4
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	191.6
[M+Na]+	432.073998	196.3
[M-H]-	408.077504	197.4
[M+NH4]+	427.118603	202.5
[M+K]+	448.047938	190.8
[M+H-H2O]+	392.082040	183.6
[M+HCOO]-	454.082981	198.9
[M+CH3COO]-	468.098631	215.8
[M+Na-2H]-	430.059446	188.2
[M]+	409.08423142	194.5
[M]-	409.08532858	194.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.