CID 53405178

2-(2-ethylcyclohexyl)acetic acid

Structural Information

Molecular Formula

C₁₀H₁₈O₂

SMILES

CCC1CCCCC1CC(=O)O

InChI

InChI=1S/C10H18O2/c1-2-8-5-3-4-6-9(8)7-10(11)12/h8-9H,2-7H2,1H3,(H,11,12)

InChIKey

UTGIGRLQUKKWCL-UHFFFAOYSA-N

Compound name

2-(2-ethylcyclohexyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 3
Patents: 170.13068 Da
Monoisotopic Mass: 3.3
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]+	171.137956	139.6
[M+Na]+	193.119898	144.0
[M-H]-	169.123404	140.9
[M+NH4]+	188.164503	159.2
[M+K]+	209.093838	142.5
[M+H-H2O]+	153.127940	134.3
[M+HCOO]-	215.128881	157.6
[M+CH3COO]-	229.144531	177.9
[M+Na-2H]-	191.105346	141.9
[M]+	170.13013142	135.6
[M]-	170.13122858	135.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe