CID 82511

Benzyl octanoate

Structural Information

Molecular Formula

C₁₅H₂₂O₂

SMILES

CCCCCCCC(=O)OCC1=CC=CC=C1

InChI

InChI=1S/C15H22O2/c1-2-3-4-5-9-12-15(16)17-13-14-10-7-6-8-11-14/h6-8,10-11H,2-5,9,12-13H2,1H3

InChIKey

MWQWCHLIPMDVLS-UHFFFAOYSA-N

Compound name

benzyl octanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 290
Patents: 234.16199 Da
Monoisotopic Mass: 4.6
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]+	235.169266	157.7
[M+Na]+	257.151208	162.6
[M-H]-	233.154714	160.2
[M+NH4]+	252.195813	175.4
[M+K]+	273.125148	160.1
[M+H-H2O]+	217.159250	150.8
[M+HCOO]-	279.160191	179.9
[M+CH3COO]-	293.175841	192.8
[M+Na-2H]-	255.136656	161.4
[M]+	234.16144142	161.3
[M]-	234.16253858	161.3

Literature stripe

literature stripe

Patent stripe

patents stripe