CID 62838

Tert-decanoic acid

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

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

InChI

InChI=1S/C10H20O2/c1-10(2,3)8-6-4-5-7-9(11)12/h4-8H2,1-3H3,(H,11,12)

InChIKey

YPIFGDQKSSMYHQ-UHFFFAOYSA-N

Compound name

7,7-dimethyloctanoic acid

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 44959
Patents: 172.14633 Da
Monoisotopic Mass: 3.7
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]+	173.153606	142.6
[M+Na]+	195.135548	148.4
[M-H]-	171.139054	141.3
[M+NH4]+	190.180153	162.7
[M+K]+	211.109488	147.5
[M+H-H2O]+	155.143590	138.5
[M+HCOO]-	217.144531	161.8
[M+CH3COO]-	231.160181	180.1
[M+Na-2H]-	193.120996	146.6
[M]+	172.14578142	144.6
[M]-	172.14687858	144.6

Literature stripe

literature stripe

Patent stripe

patents stripe