CID 109621

3-methylphenyl hexanoate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

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

InChI

InChI=1S/C13H18O2/c1-3-4-5-9-13(14)15-12-8-6-7-11(2)10-12/h6-8,10H,3-5,9H2,1-2H3

InChIKey

KFAYELJEHIGXQO-UHFFFAOYSA-N

Compound name

(3-methylphenyl) hexanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 0
Patents: 206.13068 Da
Monoisotopic Mass: 4.0
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]+	207.137956	147.5
[M+Na]+	229.119898	154.2
[M-H]-	205.123404	150.9
[M+NH4]+	224.164503	166.7
[M+K]+	245.093838	152.3
[M+H-H2O]+	189.127940	141.3
[M+HCOO]-	251.128881	170.4
[M+CH3COO]-	265.144531	187.9
[M+Na-2H]-	227.105346	151.6
[M]+	206.13013142	150.7
[M]-	206.13122858	150.7

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.