CID 3085348

Ns00123344

Structural Information

Molecular Formula

C₁₂H₁₆ClNO₃

SMILES

CC1=C(C=CC(=C1)Cl)O[C@@H](C)C(=O)ON(C)C

InChI

InChI=1S/C12H16ClNO3/c1-8-7-10(13)5-6-11(8)16-9(2)12(15)17-14(3)4/h5-7,9H,1-4H3/t9-/m0/s1

InChIKey

LXJHMZRHVGVBIX-VIFPVBQESA-N

Compound name

dimethylamino (2S)-2-(4-chloro-2-methylphenoxy)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 257.08188 Da
Monoisotopic Mass: 3.7
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]+	258.089156	154.8
[M+Na]+	280.071098	162.6
[M-H]-	256.074604	160.1
[M+NH4]+	275.115703	173.3
[M+K]+	296.045038	161.4
[M+H-H2O]+	240.079140	149.3
[M+HCOO]-	302.080081	174.4
[M+CH3COO]-	316.095731	201.1
[M+Na-2H]-	278.056546	156.8
[M]+	257.08133142	161.6
[M]-	257.08242858	161.6

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.