CID 546237

Tridecyl neopentanoate

Structural Information

Molecular Formula

C₁₈H₃₆O₂

SMILES

CCCCCCCCCCCCCOC(=O)C(C)(C)C

InChI

InChI=1S/C18H36O2/c1-5-6-7-8-9-10-11-12-13-14-15-16-20-17(19)18(2,3)4/h5-16H2,1-4H3

InChIKey

DHWLRNPWPABRBG-UHFFFAOYSA-N

Compound name

tridecyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 3250
Patents: 284.27155 Da
Monoisotopic Mass: 7.5
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]+	285.27883	176.7
[M+Na]+	307.26077	184.4
[M+NH4]+	302.30537	182.4
[M+K]+	323.23471	177.6
[M-H]-	283.26427	174.7
[M+Na-2H]-	305.24622	177.3
[M]+	284.27100	177.0
[M]-	284.27210	177.0

Literature stripe

literature stripe

Patent stripe

patents stripe