CID 3015540

Benzyl myristate

Structural Information

Molecular Formula

C₂₁H₃₄O₂

SMILES

CCCCCCCCCCCCCC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C21H34O2/c1-2-3-4-5-6-7-8-9-10-11-15-18-21(22)23-19-20-16-13-12-14-17-20/h12-14,16-17H,2-11,15,18-19H2,1H3

InChIKey

TUMGCEIAYMZKEM-UHFFFAOYSA-N

Compound name

benzyl tetradecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 300
Patents: 318.2559 Da
Monoisotopic Mass: 7.9
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]+	319.263176	185.3
[M+Na]+	341.245118	187.6
[M-H]-	317.248624	186.6
[M+NH4]+	336.289723	199.6
[M+K]+	357.219058	183.6
[M+H-H2O]+	301.253160	177.1
[M+HCOO]-	363.254101	205.5
[M+CH3COO]-	377.269751	210.7
[M+Na-2H]-	339.230566	185.6
[M]+	318.25535142	191.0
[M]-	318.25644858	191.0

Literature stripe

literature stripe

Patent stripe

patents stripe