CID 44426091

Chembl228907

Structural Information

Molecular Formula

C₁₃H₁₇NO

SMILES

CC1=CC(=C(C=C1C)/C=C/NC(=O)C)C

InChI

InChI=1S/C13H17NO/c1-9-7-11(3)13(8-10(9)2)5-6-14-12(4)15/h5-8H,1-4H3,(H,14,15)/b6-5+

InChIKey

PMBJGNRGHIVAPY-AATRIKPKSA-N

Compound name

N-[(E)-2-(2,4,5-trimethylphenyl)ethenyl]acetamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 203.13101 Da
Monoisotopic Mass: 2.6
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]+	204.13829	146.1
[M+Na]+	226.12023	154.3
[M-H]-	202.12373	150.3
[M+NH4]+	221.16483	165.8
[M+K]+	242.09417	151.2
[M+H-H2O]+	186.12827	140.4
[M+HCOO]-	248.12921	170.0
[M+CH3COO]-	262.14486	191.5
[M+Na-2H]-	224.10568	149.2
[M]+	203.13046	147.1
[M]-	203.13156	147.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.