CID 711546

2-(4-chlorobenzylidene)quinuclidin-3-one

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-UKTHLTGXSA-N
Compound name
(2E)-2-[(4-chlorophenyl)methylidene]-1-azabicyclo[2.2.2]octan-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

247.07639 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 248.08367 148.9
[M+Na]+ 270.06561 163.1
[M+NH4]+ 265.11021 160.3
[M+K]+ 286.03955 153.6
[M-H]- 246.06911 149.7
[M+Na-2H]- 268.05106 150.3
[M]+ 247.07584 151.5
[M]- 247.07694 151.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe