CID 76952

3413-59-0

Structural Information

Molecular Formula

C₁₂H₁₇NO₂

SMILES

CCCCOC1=CC=C(C=C1)CC(=O)N

InChI

InChI=1S/C12H17NO2/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H2,13,14)

InChIKey

RSMPEQBSFXBQMJ-UHFFFAOYSA-N

Compound name

2-(4-butoxyphenyl)acetamide

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 3
References: 10
Patents: 207.12593 Da
Monoisotopic Mass: 2.2
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]+	208.133206	147.6
[M+Na]+	230.115148	153.8
[M-H]-	206.118654	150.5
[M+NH4]+	225.159753	166.1
[M+K]+	246.089088	151.6
[M+H-H2O]+	190.123190	141.1
[M+HCOO]-	252.124131	171.3
[M+CH3COO]-	266.139781	189.7
[M+Na-2H]-	228.100596	151.5
[M]+	207.12538142	148.8
[M]-	207.12647858	148.8

Literature stripe

literature stripe

Patent stripe

patents stripe