CID 94717

2-hexanoyloxybenzoic acid

Structural Information

Molecular Formula

C₁₃H₁₆O₄

SMILES

CCCCCC(=O)OC1=CC=CC=C1C(=O)O

InChI

InChI=1S/C13H16O4/c1-2-3-4-9-12(14)17-11-8-6-5-7-10(11)13(15)16/h5-8H,2-4,9H2,1H3,(H,15,16)

InChIKey

HJGHIUCZKMIOLV-UHFFFAOYSA-N

Compound name

2-hexanoyloxybenzoic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 34
Patents: 236.10486 Da
Monoisotopic Mass: 3.1
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]+	237.11214	153.4
[M+Na]+	259.09408	163.9
[M+NH4]+	254.13868	159.6
[M+K]+	275.06802	159.0
[M-H]-	235.09758	153.2
[M+Na-2H]-	257.07953	157.6
[M]+	236.10431	154.6
[M]-	236.10541	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe