CID 365285

Nsc632838

Structural Information

Molecular Formula

C₁₉H₁₅Cl₂NO

SMILES

C1C(=CC2=CC=C(C=C2)Cl)C(=O)C(=CC3=CC=C(C=C3)Cl)CN1

InChI

InChI=1S/C19H15Cl2NO/c20-17-5-1-13(2-6-17)9-15-11-22-12-16(19(15)23)10-14-3-7-18(21)8-4-14/h1-10,22H,11-12H2

InChIKey

LBNHBGZGFHYLAA-UHFFFAOYSA-N

Compound name

3,5-bis[(4-chlorophenyl)methylidene]piperidin-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 6
References: 5
Patents: 343.05307 Da
Monoisotopic Mass: 4.4
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]+	344.06035	179.5
[M+Na]+	366.04229	187.5
[M-H]-	342.04579	184.9
[M+NH4]+	361.08689	191.9
[M+K]+	382.01623	177.5
[M+H-H2O]+	326.05033	171.2
[M+HCOO]-	388.05127	187.3
[M+CH3COO]-	402.06692	188.6
[M+Na-2H]-	364.02774	179.5
[M]+	343.05252	176.3
[M]-	343.05362	176.3

Literature stripe

literature stripe

Patent stripe

patents stripe