CID 6258940

Chembl3401547

Structural Information

Molecular Formula

C₁₆H₁₆N₂O

SMILES

CN(C)C1=CC=C(C=C1)/C=C/C(=O)C2=CC=CC=N2

InChI

InChI=1S/C16H16N2O/c1-18(2)14-9-6-13(7-10-14)8-11-16(19)15-5-3-4-12-17-15/h3-12H,1-2H3/b11-8+

InChIKey

RQOIXZNDFXKOQY-DHZHZOJOSA-N

Compound name

(E)-3-[4-(dimethylamino)phenyl]-1-pyridin-2-ylprop-2-en-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 2
References: 4
Patents: 252.12627 Da
Monoisotopic Mass: 3.1
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]+	253.13355	158.7
[M+Na]+	275.11549	165.0
[M-H]-	251.11899	165.1
[M+NH4]+	270.16009	174.3
[M+K]+	291.08943	161.5
[M+H-H2O]+	235.12353	149.7
[M+HCOO]-	297.12447	182.2
[M+CH3COO]-	311.14012	200.6
[M+Na-2H]-	273.10094	163.5
[M]+	252.12572	159.2
[M]-	252.12682	159.2

Literature stripe

literature stripe

Patent stripe

patents stripe