CID 112239

Acetic acid, isotridecyl ester

Structural Information

Molecular Formula

C₁₅H₃₀O₂

SMILES

CC(C)CCCCCCCCCCOC(=O)C

InChI

InChI=1S/C15H30O2/c1-14(2)12-10-8-6-4-5-7-9-11-13-17-15(3)16/h14H,4-13H2,1-3H3

InChIKey

HBNFJAUKNDPDBF-UHFFFAOYSA-N

Compound name

11-methyldodecyl acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 372
Patents: 242.22458 Da
Monoisotopic Mass: 5.8
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]+	243.23186	163.7
[M+Na]+	265.21380	171.9
[M+NH4]+	260.25840	170.0
[M+K]+	281.18774	165.4
[M-H]-	241.21730	162.3
[M+Na-2H]-	263.19925	164.8
[M]+	242.22403	164.2
[M]-	242.22513	164.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe