CID 456566

Schembl11023041

Structural Information

Molecular Formula

C₁₅H₁₉ClN₂O

SMILES

CN1CCN(CC1)CC(=C)C(=O)C2=CC=C(C=C2)Cl

InChI

InChI=1S/C15H19ClN2O/c1-12(11-18-9-7-17(2)8-10-18)15(19)13-3-5-14(16)6-4-13/h3-6H,1,7-11H2,2H3

InChIKey

KGSULEWVECBDOK-UHFFFAOYSA-N

Compound name

1-(4-chlorophenyl)-2-[(4-methylpiperazin-1-yl)methyl]prop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 1
Patents: 278.1186 Da
Monoisotopic Mass: 2.5
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]+	279.12588	164.1
[M+Na]+	301.10782	169.8
[M-H]-	277.11132	166.9
[M+NH4]+	296.15242	177.8
[M+K]+	317.08176	164.5
[M+H-H2O]+	261.11586	155.7
[M+HCOO]-	323.11680	175.1
[M+CH3COO]-	337.13245	199.4
[M+Na-2H]-	299.09327	164.5
[M]+	278.11805	161.9
[M]-	278.11915	161.9

Literature stripe

literature stripe

Patent stripe

patents stripe