CID 75766

4'-hydroxyvalerophenone

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CCCCC(=O)C1=CC=C(C=C1)O

InChI

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

InChIKey

ZKCJJGOOPOIZTE-UHFFFAOYSA-N

Compound name

1-(4-hydroxyphenyl)pentan-1-one

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 8
References: 324
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	138.6
[M+Na]+	201.088598	145.7
[M-H]-	177.092104	140.9
[M+NH4]+	196.133203	158.2
[M+K]+	217.062538	143.3
[M+H-H2O]+	161.096640	133.1
[M+HCOO]-	223.097581	160.7
[M+CH3COO]-	237.113231	179.8
[M+Na-2H]-	199.074046	143.3
[M]+	178.09883142	139.3
[M]-	178.09992858	139.3

Literature stripe

literature stripe

Patent stripe

patents stripe