CID 4150736

105906-07-8

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CC(C)(C)C1CCC(CC1)CC(=O)O

InChI

InChI=1S/C12H22O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h9-10H,4-8H2,1-3H3,(H,13,14)

InChIKey

UEERPCZVXPLDMN-UHFFFAOYSA-N

Compound name

2-(4-tert-butylcyclohexyl)acetic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2818
Patents: 198.16199 Da
Monoisotopic Mass: 3.9
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]+	199.16927	147.9
[M+Na]+	221.15121	152.0
[M-H]-	197.15471	149.2
[M+NH4]+	216.19581	166.6
[M+K]+	237.12515	150.5
[M+H-H2O]+	181.15925	143.1
[M+HCOO]-	243.16019	163.7
[M+CH3COO]-	257.17584	183.7
[M+Na-2H]-	219.13666	150.0
[M]+	198.16144	144.1
[M]-	198.16254	144.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe