CID 44296390

3,4-ctmp

Structural Information

Molecular Formula

C₁₄H₁₇Cl₂NO₂

SMILES

COC(=O)[C@@H]([C@H]1CCCCN1)C2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C14H17Cl2NO2/c1-19-14(18)13(12-4-2-3-7-17-12)9-5-6-10(15)11(16)8-9/h5-6,8,12-13,17H,2-4,7H2,1H3/t12-,13-/m1/s1

InChIKey

JUKMAYKVHWKRKY-CHWSQXEVSA-N

Compound name

methyl (2R)-2-(3,4-dichlorophenyl)-2-[(2R)-piperidin-2-yl]acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 3
Patents: 301.06363 Da
Monoisotopic Mass: 1.5
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]+	302.070906	164.6
[M+Na]+	324.052848	170.4
[M-H]-	300.056354	167.0
[M+NH4]+	319.097453	178.7
[M+K]+	340.026788	164.6
[M+H-H2O]+	284.060890	158.3
[M+HCOO]-	346.061831	171.0
[M+CH3COO]-	360.077481	197.9
[M+Na-2H]-	322.038296	164.5
[M]+	301.06308142	163.2
[M]-	301.06417858	163.2

Literature stripe

literature stripe

Patent stripe

patents stripe