CID 56935975

Methyl 3,5-dimethyldodecanoate

Structural Information

Molecular Formula

C₁₅H₃₀O₂

SMILES

CCCCCCCC(C)CC(C)CC(=O)OC

InChI

InChI=1S/C15H30O2/c1-5-6-7-8-9-10-13(2)11-14(3)12-15(16)17-4/h13-14H,5-12H2,1-4H3

InChIKey

PWVKWNHPMFZRLD-UHFFFAOYSA-N

Compound name

methyl 3,5-dimethyldodecanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 242.22458 Da
Monoisotopic Mass: 6.0
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	166.2
[M+Na]+	265.21380	169.5
[M-H]-	241.21730	165.2
[M+NH4]+	260.25840	183.9
[M+K]+	281.18774	168.6
[M+H-H2O]+	225.22184	160.4
[M+HCOO]-	287.22278	184.8
[M+CH3COO]-	301.23843	199.2
[M+Na-2H]-	263.19925	164.7
[M]+	242.22403	171.2
[M]-	242.22513	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe