CID 13301941

Methyl 3,5,5-trimethylhexanoate

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

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

InChI

InChI=1S/C10H20O2/c1-8(6-9(11)12-5)7-10(2,3)4/h8H,6-7H2,1-5H3

InChIKey

DCPCIGBOUDWJEZ-UHFFFAOYSA-N

Compound name

methyl 3,5,5-trimethylhexanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 108
Patents: 172.14633 Da
Monoisotopic Mass: 3.6
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]+	173.15361	141.6
[M+Na]+	195.13555	150.6
[M+NH4]+	190.18015	148.6
[M+K]+	211.10949	146.5
[M-H]-	171.13905	139.8
[M+Na-2H]-	193.12100	143.9
[M]+	172.14578	142.2
[M]-	172.14688	142.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe