CID 62164

2,2-dimethylpropionic acid, decyl ester

Structural Information

Molecular Formula

C₁₅H₃₀O₂

SMILES

CCCCCCCCCCOC(=O)C(C)(C)C

InChI

InChI=1S/C15H30O2/c1-5-6-7-8-9-10-11-12-13-17-14(16)15(2,3)4/h5-13H2,1-4H3

InChIKey

OAKPWFOEHKUXBX-UHFFFAOYSA-N

Compound name

decyl 2,2-dimethylpropanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 67
Patents: 242.22458 Da
Monoisotopic Mass: 5.9
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]+	243.231856	165.3
[M+Na]+	265.213798	169.6
[M-H]-	241.217304	164.5
[M+NH4]+	260.258403	183.4
[M+K]+	281.187738	168.2
[M+H-H2O]+	225.221840	160.0
[M+HCOO]-	287.222781	184.4
[M+CH3COO]-	301.238431	197.2
[M+Na-2H]-	263.199246	167.1
[M]+	242.22403142	171.0
[M]-	242.22512858	171.0

Literature stripe

literature stripe

Patent stripe

patents stripe