CID 6290203

1-penten-3-one, 4,4-dimethyl-1-(4-pyridinyl)-

Structural Information

Molecular Formula

C₁₂H₁₅NO

SMILES

CC(C)(C)C(=O)/C=C/C1=CC=NC=C1

InChI

InChI=1S/C12H15NO/c1-12(2,3)11(14)5-4-10-6-8-13-9-7-10/h4-9H,1-3H3/b5-4+

InChIKey

DBVYOBSHXGTDLT-SNAWJCMRSA-N

Compound name

(E)-4,4-dimethyl-1-pyridin-4-ylpent-1-en-3-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 5
Patents: 189.11537 Da
Monoisotopic Mass: 2.4
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]+	190.122646	143.1
[M+Na]+	212.104588	150.3
[M-H]-	188.108094	145.3
[M+NH4]+	207.149193	161.6
[M+K]+	228.078528	147.8
[M+H-H2O]+	172.112630	136.9
[M+HCOO]-	234.113571	163.6
[M+CH3COO]-	248.129221	183.1
[M+Na-2H]-	210.090036	149.4
[M]+	189.11482142	143.5
[M]-	189.11591858	143.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe