CID 77810

4160-51-4

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CCCC(=O)C1=CC=C(C=C1)OC

InChI

InChI=1S/C11H14O2/c1-3-4-11(12)9-5-7-10(13-2)8-6-9/h5-8H,3-4H2,1-2H3

InChIKey

JLCDSZXBELPBRD-UHFFFAOYSA-N

Compound name

1-(4-methoxyphenyl)butan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 228
Patents: 178.09938 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]+	179.106656	137.8
[M+Na]+	201.088598	145.3
[M-H]-	177.092104	141.5
[M+NH4]+	196.133203	158.1
[M+K]+	217.062538	143.9
[M+H-H2O]+	161.096640	132.0
[M+HCOO]-	223.097581	161.4
[M+CH3COO]-	237.113231	182.5
[M+Na-2H]-	199.074046	143.1
[M]+	178.09883142	140.4
[M]-	178.09992858	140.4

Literature stripe

literature stripe

Patent stripe

patents stripe