CID 5169854

Methyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₅Cl₂NO₃

SMILES

COC(=O)C1CCN(CC1)C(=O)C2=CC(=C(C=C2)Cl)Cl

InChI

InChI=1S/C14H15Cl2NO3/c1-20-14(19)9-4-6-17(7-5-9)13(18)10-2-3-11(15)12(16)8-10/h2-3,8-9H,4-7H2,1H3

InChIKey

PJYQRGXTXWSQAU-UHFFFAOYSA-N

Compound name

methyl 1-(3,4-dichlorobenzoyl)piperidine-4-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 315.0429 Da
Monoisotopic Mass: 3.0
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]+	316.050176	165.7
[M+Na]+	338.032118	173.1
[M-H]-	314.035624	170.0
[M+NH4]+	333.076723	180.2
[M+K]+	354.006058	168.3
[M+H-H2O]+	298.040160	159.3
[M+HCOO]-	360.041101	174.0
[M+CH3COO]-	374.056751	202.2
[M+Na-2H]-	336.017566	165.4
[M]+	315.04235142	167.1
[M]-	315.04344858	167.1

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.