CID 94893

Propionanilide, n-isopentyl-

Structural Information

Molecular Formula

C₁₄H₂₁NO

SMILES

CCC(=O)N(CCC(C)C)C1=CC=CC=C1

InChI

InChI=1S/C14H21NO/c1-4-14(16)15(11-10-12(2)3)13-8-6-5-7-9-13/h5-9,12H,4,10-11H2,1-3H3

InChIKey

JIRFRBDGXRUYFG-UHFFFAOYSA-N

Compound name

N-(3-methylbutyl)-N-phenylpropanamide

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 15
Patents: 219.16231 Da
Monoisotopic Mass: 3.4
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]+	220.169586	154.2
[M+Na]+	242.151528	158.6
[M-H]-	218.155034	158.5
[M+NH4]+	237.196133	172.9
[M+K]+	258.125468	157.7
[M+H-H2O]+	202.159570	147.2
[M+HCOO]-	264.160511	177.1
[M+CH3COO]-	278.176161	197.0
[M+Na-2H]-	240.136976	156.7
[M]+	219.16176142	155.8
[M]-	219.16285858	155.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe