CID 113036

4-hydroxyphenyl octanoate

Structural Information

Molecular Formula

C₁₄H₂₀O₃

SMILES

CCCCCCCC(=O)OC1=CC=C(C=C1)O

InChI

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

InChIKey

LFSWQJOBXQBXAT-UHFFFAOYSA-N

Compound name

(4-hydroxyphenyl) octanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 23
Patents: 236.14125 Da
Monoisotopic Mass: 4.3
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	156.0
[M+Na]+	259.13047	161.7
[M-H]-	235.13397	157.7
[M+NH4]+	254.17507	173.2
[M+K]+	275.10441	159.2
[M+H-H2O]+	219.13851	149.5
[M+HCOO]-	281.13945	177.3
[M+CH3COO]-	295.15510	190.3
[M+Na-2H]-	257.11592	159.0
[M]+	236.14070	159.1
[M]-	236.14180	159.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe