CID 190647

Acetyl af-64

Structural Information

Molecular Formula

C₈H₁₆ClNO₂

SMILES

CCN(CCOC(=O)C)CCCl

InChI

InChI=1S/C8H16ClNO2/c1-3-10(5-4-9)6-7-12-8(2)11/h3-7H2,1-2H3

InChIKey

UNAXSEJHNLEOKE-UHFFFAOYSA-N

Compound name

2-[2-chloroethyl(ethyl)amino]ethyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 100
Patents: 193.08696 Da
Monoisotopic Mass: 1.1
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]+	194.09424	142.9
[M+Na]+	216.07618	149.5
[M-H]-	192.07968	144.3
[M+NH4]+	211.12078	163.8
[M+K]+	232.05012	148.6
[M+H-H2O]+	176.08422	138.3
[M+HCOO]-	238.08516	162.8
[M+CH3COO]-	252.10081	188.6
[M+Na-2H]-	214.06163	146.7
[M]+	193.08641	148.7
[M]-	193.08751	148.7

Literature stripe

literature stripe

Patent stripe

patents stripe