CID 78415

2',5'-dihydroxyoctanophenone

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCCCCCC(=O)C1=C(C=CC(=C1)O)O

InChI

InChI=1S/C14H20O3/c1-2-3-4-5-6-7-13(16)12-10-11(15)8-9-14(12)17/h8-10,15,17H,2-7H2,1H3

InChIKey

UVAFQENBAUNGJG-UHFFFAOYSA-N

Compound name

1-(2,5-dihydroxyphenyl)octan-1-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 236.14125 Da
Monoisotopic Mass: 4.4
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]+	237.14853	155.9
[M+Na]+	259.13047	166.8
[M+NH4]+	254.17507	162.4
[M+K]+	275.10441	160.8
[M-H]-	235.13397	156.2
[M+Na-2H]-	257.11592	159.8
[M]+	236.14070	157.3
[M]-	236.14180	157.3

Literature stripe

literature stripe

Patent stripe

patents stripe