CID 8791

Benzyl laurate

Structural Information

Molecular Formula

C₁₉H₃₀O₂

SMILES

CCCCCCCCCCCC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C19H30O2/c1-2-3-4-5-6-7-8-9-13-16-19(20)21-17-18-14-11-10-12-15-18/h10-12,14-15H,2-9,13,16-17H2,1H3

InChIKey

QNRYOQRUGRVBRL-UHFFFAOYSA-N

Compound name

benzyl dodecanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1539
Patents: 290.22458 Da
Monoisotopic Mass: 6.8
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]+	291.231856	176.2
[M+Na]+	313.213798	179.3
[M-H]-	289.217304	177.9
[M+NH4]+	308.258403	191.6
[M+K]+	329.187738	175.8
[M+H-H2O]+	273.221840	168.4
[M+HCOO]-	335.222781	197.0
[M+CH3COO]-	349.238431	204.7
[M+Na-2H]-	311.199246	177.6
[M]+	290.22403142	181.2
[M]-	290.22512858	181.2

Literature stripe

literature stripe

Patent stripe

patents stripe