CID 62817

Topper 5e

Structural Information

Molecular Formula

C₁₀H₂₀O₂

SMILES

CCC(C)(CCC(C)C)C(=O)O

InChI

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

InChIKey

PKJSRUTWBDIWAR-UHFFFAOYSA-N

Compound name

2-ethyl-2,5-dimethylhexanoic acid

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 15802
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]+	173.153606	142.1
[M+Na]+	195.135548	147.6
[M-H]-	171.139054	140.8
[M+NH4]+	190.180153	162.0
[M+K]+	211.109488	147.1
[M+H-H2O]+	155.143590	138.0
[M+HCOO]-	217.144531	160.3
[M+CH3COO]-	231.160181	181.6
[M+Na-2H]-	193.120996	144.8
[M]+	172.14578142	143.4
[M]-	172.14687858	143.4

Literature stripe

literature stripe

Patent stripe

patents stripe