CID 44630282

Apotropicamide

Structural Information

Molecular Formula

C₁₇H₁₈N₂O

SMILES

CCN(CC1=CC=NC=C1)C(=O)C(=C)C2=CC=CC=C2

InChI

InChI=1S/C17H18N2O/c1-3-19(13-15-9-11-18-12-10-15)17(20)14(2)16-7-5-4-6-8-16/h4-12H,2-3,13H2,1H3

InChIKey

LOVSQYAVWGMIRV-UHFFFAOYSA-N

Compound name

N-ethyl-2-phenyl-N-(pyridin-4-ylmethyl)prop-2-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 28
Patents: 266.1419 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]+	267.14918	163.6
[M+Na]+	289.13112	168.2
[M-H]-	265.13462	169.5
[M+NH4]+	284.17572	178.2
[M+K]+	305.10506	165.0
[M+H-H2O]+	249.13916	154.3
[M+HCOO]-	311.14010	185.8
[M+CH3COO]-	325.15575	203.3
[M+Na-2H]-	287.11657	167.4
[M]+	266.14135	163.4
[M]-	266.14245	163.4

Literature stripe

literature stripe

Patent stripe

patents stripe