CID 26622

14301-31-6

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₃

SMILES

COC1=C(C=C(C=C1)CCNC(=O)CCl)OC

InChI

InChI=1S/C12H16ClNO3/c1-16-10-4-3-9(7-11(10)17-2)5-6-14-12(15)8-13/h3-4,7H,5-6,8H2,1-2H3,(H,14,15)

InChIKey

WWBJEBQJHYKQHM-UHFFFAOYSA-N

Compound name

2-chloro-N-[2-(3,4-dimethoxyphenyl)ethyl]acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 27
Patents: 257.08188 Da
Monoisotopic Mass: 1.6
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]+	258.08916	155.4
[M+Na]+	280.07110	167.4
[M+NH4]+	275.11570	162.8
[M+K]+	296.04504	160.8
[M-H]-	256.07460	157.1
[M+Na-2H]-	278.05655	160.9
[M]+	257.08133	157.7
[M]-	257.08243	157.7

Literature stripe

literature stripe

Patent stripe

patents stripe