CID 93674

Neodecanoic acid, magnesium salt

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

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

InChI

InChI=1S/C10H20O2/c1-9(2,3)7-10(4,5)6-8(11)12/h6-7H2,1-5H3,(H,11,12)

InChIKey

WRPPDRMFGQJMAR-UHFFFAOYSA-N

Compound name

3,3,5,5-tetramethylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 369
Patents: 172.14633 Da
Monoisotopic Mass: 3.2
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	141.0
[M+Na]+	195.13555	147.3
[M-H]-	171.13905	140.1
[M+NH4]+	190.18015	161.2
[M+K]+	211.10949	146.8
[M+H-H2O]+	155.14359	137.7
[M+HCOO]-	217.14453	158.7
[M+CH3COO]-	231.16018	180.5
[M+Na-2H]-	193.12100	146.0
[M]+	172.14578	142.5
[M]-	172.14688	142.5

Literature stripe

literature stripe

Patent stripe

patents stripe