CID 6441882

Beta-benzalbutyrate diethylamide

Structural Information

Molecular Formula

C₁₅H₂₁NO

SMILES

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

InChI

InChI=1S/C15H21NO/c1-4-16(5-2)15(17)12-13(3)11-14-9-7-6-8-10-14/h6-11H,4-5,12H2,1-3H3/b13-11+

InChIKey

VSHBKFZWSYFCND-ACCUITESSA-N

Compound name

(E)-N,N-diethyl-3-methyl-4-phenylbut-3-enamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 0
Patents: 231.16231 Da
Monoisotopic Mass: 3.3
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]+	232.16959	157.6
[M+Na]+	254.15153	162.0
[M-H]-	230.15503	161.8
[M+NH4]+	249.19613	175.8
[M+K]+	270.12547	160.2
[M+H-H2O]+	214.15957	150.5
[M+HCOO]-	276.16051	180.4
[M+CH3COO]-	290.17616	198.4
[M+Na-2H]-	252.13698	159.6
[M]+	231.16176	158.8
[M]-	231.16286	158.8

Literature stripe

literature stripe

Patent stripe

patents stripe