CID 92317

Phenopylate

Structural Information

Molecular Formula

C₁₁H₁₁Cl₂NO₂

SMILES

C1CCN(C1)C(=O)OC2=C(C=C(C=C2)Cl)Cl

InChI

InChI=1S/C11H11Cl2NO2/c12-8-3-4-10(9(13)7-8)16-11(15)14-5-1-2-6-14/h3-4,7H,1-2,5-6H2

InChIKey

WKMRIBJBDSRIMJ-UHFFFAOYSA-N

Compound name

(2,4-dichlorophenyl) pyrrolidine-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 689
Patents: 259.0167 Da
Monoisotopic Mass: 3.4
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]+	260.02398	154.6
[M+Na]+	282.00592	163.4
[M-H]-	258.00942	159.2
[M+NH4]+	277.05052	173.1
[M+K]+	297.97986	158.4
[M+H-H2O]+	242.01396	148.5
[M+HCOO]-	304.01490	166.4
[M+CH3COO]-	318.03055	189.6
[M+Na-2H]-	279.99137	155.7
[M]+	259.01615	156.2
[M]-	259.01725	156.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe