CID 711549

54529-43-0

Structural Information

Molecular Formula

C₁₄H₁₄ClNO

SMILES

C1CN\2CCC1C(=O)/C2=C/C3=CC=C(C=C3)Cl

InChI

InChI=1S/C14H14ClNO/c15-12-3-1-10(2-4-12)9-13-14(17)11-5-7-16(13)8-6-11/h1-4,9,11H,5-8H2/b13-9-

InChIKey

KHICWBBWZMQJKM-LCYFTJDESA-N

Compound name

(2Z)-2-[(4-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 247.07639 Da
Monoisotopic Mass: 3.3
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]+	248.08367	153.0
[M+Na]+	270.06561	159.5
[M-H]-	246.06911	151.6
[M+NH4]+	265.11021	174.4
[M+K]+	286.03955	153.7
[M+H-H2O]+	230.07365	147.0
[M+HCOO]-	292.07459	159.9
[M+CH3COO]-	306.09024	163.0
[M+Na-2H]-	268.05106	162.2
[M]+	247.07584	154.6
[M]-	247.07694	154.6

Literature stripe

literature stripe

Patent stripe

patents stripe