CID 54180553

193486-86-1

Structural Information

Molecular Formula

C₁₆H₂₂ClNO₄

SMILES

CCN(CCC(=O)OCCOC(=O)CCl)C1=CC=CC(=C1)C

InChI

InChI=1S/C16H22ClNO4/c1-3-18(14-6-4-5-13(2)11-14)8-7-15(19)21-9-10-22-16(20)12-17/h4-6,11H,3,7-10,12H2,1-2H3

InChIKey

PBMBZJZGCNJUQY-UHFFFAOYSA-N

Compound name

2-(2-chloroacetyl)oxyethyl 3-(N-ethyl-3-methylanilino)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
Patents: 327.12375 Da
Monoisotopic Mass: 3.1
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]+	328.131026	176.0
[M+Na]+	350.112968	181.5
[M-H]-	326.116474	180.2
[M+NH4]+	345.157573	191.3
[M+K]+	366.086908	179.2
[M+H-H2O]+	310.121010	169.2
[M+HCOO]-	372.121951	194.7
[M+CH3COO]-	386.137601	212.2
[M+Na-2H]-	348.098416	176.6
[M]+	327.12320142	184.5
[M]-	327.12429858	184.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe