CID 456564

3-dimethylamino-2-(4-chlorobenzoyl)propene

Structural Information

Molecular Formula

C₁₂H₁₄ClNO

SMILES

CN(C)CC(=C)C(=O)C1=CC=C(C=C1)Cl

InChI

InChI=1S/C12H14ClNO/c1-9(8-14(2)3)12(15)10-4-6-11(13)7-5-10/h4-7H,1,8H2,2-3H3

InChIKey

IZUVKOFTWPUPCG-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 7
Patents: 223.07639 Da
Monoisotopic Mass: 2.7
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]+	224.083666	148.4
[M+Na]+	246.065608	155.7
[M-H]-	222.069114	153.3
[M+NH4]+	241.110213	168.0
[M+K]+	262.039548	152.6
[M+H-H2O]+	206.073650	143.0
[M+HCOO]-	268.074591	167.7
[M+CH3COO]-	282.090241	195.6
[M+Na-2H]-	244.051056	151.0
[M]+	223.07584142	151.3
[M]-	223.07693858	151.3

Literature stripe

literature stripe

Patent stripe

patents stripe