CID 38090

Diethatyl-ethyl

Structural Information

Molecular Formula

C₁₆H₂₂ClNO₃

SMILES

CCC1=C(C(=CC=C1)CC)N(CC(=O)OCC)C(=O)CCl

InChI

InChI=1S/C16H22ClNO3/c1-4-12-8-7-9-13(5-2)16(12)18(14(19)10-17)11-15(20)21-6-3/h7-9H,4-6,10-11H2,1-3H3

InChIKey

WFKSADNZWSKCRZ-UHFFFAOYSA-N

Compound name

ethyl 2-(N-(2-chloroacetyl)-2,6-diethylanilino)acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 3
References: 3154
Patents: 311.1288 Da
Monoisotopic Mass: 3.6
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]+	312.13608	172.7
[M+Na]+	334.11802	179.2
[M-H]-	310.12152	177.3
[M+NH4]+	329.16262	189.0
[M+K]+	350.09196	176.4
[M+H-H2O]+	294.12606	166.5
[M+HCOO]-	356.12700	191.2
[M+CH3COO]-	370.14265	211.4
[M+Na-2H]-	332.10347	172.6
[M]+	311.12825	180.2
[M]-	311.12935	180.2

Literature stripe

literature stripe

Patent stripe

patents stripe