CID 4039

Meclofenoxate

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₃

SMILES

CN(C)CCOC(=O)COC1=CC=C(C=C1)Cl

InChI

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

InChIKey

XZTYGFHCIAKPGJ-UHFFFAOYSA-N

Compound name

2-(dimethylamino)ethyl 2-(4-chlorophenoxy)acetate

Related CIDs

2D Structure

compound 2d structure

7
Annotation Hits: 478
References: 2727
Patents: 257.08188 Da
Monoisotopic Mass: 2.5
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	155.9
[M+Na]+	280.07110	163.0
[M-H]-	256.07460	160.7
[M+NH4]+	275.11570	174.2
[M+K]+	296.04504	161.2
[M+H-H2O]+	240.07914	149.9
[M+HCOO]-	302.08008	176.4
[M+CH3COO]-	316.09573	198.9
[M+Na-2H]-	278.05655	159.7
[M]+	257.08133	162.9
[M]-	257.08243	162.9

Literature stripe

literature stripe

Patent stripe

patents stripe