CID 560581

Octadecyl isobutyrate

Structural Information

Molecular Formula

C₂₂H₄₄O₂

SMILES

CCCCCCCCCCCCCCCCCCOC(=O)C(C)C

InChI

InChI=1S/C22H44O2/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24-22(23)21(2)3/h21H,4-20H2,1-3H3

InChIKey

BFOWFJVKPAEFMZ-UHFFFAOYSA-N

Compound name

octadecyl 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 65
Patents: 340.33414 Da
Monoisotopic Mass: 9.9
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]+	341.341416	197.9
[M+Na]+	363.323358	198.5
[M-H]-	339.326864	195.4
[M+NH4]+	358.367963	211.7
[M+K]+	379.297298	195.3
[M+H-H2O]+	323.331400	190.5
[M+HCOO]-	385.332341	215.1
[M+CH3COO]-	399.347991	219.1
[M+Na-2H]-	361.308806	193.9
[M]+	340.33359142	206.1
[M]-	340.33468858	206.1

Literature stripe

literature stripe

Patent stripe

patents stripe