CID 707759

1221-13-2

Structural Information

Molecular Formula

C₁₅H₁₄ClNO₂

SMILES

C1CCN(CC1)C2=C(C(=O)C3=CC=CC=C3C2=O)Cl

InChI

InChI=1S/C15H14ClNO2/c16-12-13(17-8-4-1-5-9-17)15(19)11-7-3-2-6-10(11)14(12)18/h2-3,6-7H,1,4-5,8-9H2

InChIKey

DVDCCKDSJKCKSV-UHFFFAOYSA-N

Compound name

2-chloro-3-piperidin-1-ylnaphthalene-1,4-dione

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 17
Patents: 275.07132 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]+	276.07860	160.3
[M+Na]+	298.06054	168.7
[M-H]-	274.06404	165.9
[M+NH4]+	293.10514	176.9
[M+K]+	314.03448	162.8
[M+H-H2O]+	258.06858	152.7
[M+HCOO]-	320.06952	173.1
[M+CH3COO]-	334.08517	171.6
[M+Na-2H]-	296.04599	163.5
[M]+	275.07077	158.4
[M]-	275.07187	158.4

Literature stripe

literature stripe

Patent stripe

patents stripe