CID 43046

59558-23-5

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

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

InChI

InChI=1S/C15H22O2/c1-3-4-5-6-7-8-15(16)17-14-11-9-13(2)10-12-14/h9-12H,3-8H2,1-2H3

InChIKey

ALRYNTSLFYRKGF-UHFFFAOYSA-N

Compound name

(4-methylphenyl) octanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 334
Patents: 234.16199 Da
Monoisotopic Mass: 5.0
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]+	235.16927	156.7
[M+Na]+	257.15121	168.7
[M+NH4]+	252.19581	164.5
[M+K]+	273.12515	161.1
[M-H]-	233.15471	158.6
[M+Na-2H]-	255.13666	162.4
[M]+	234.16144	158.9
[M]-	234.16254	158.9

Literature stripe

literature stripe

Patent stripe

patents stripe