CID 13150786

1250214-32-4

Structural Information

Molecular Formula

C₁₂H₂₂O₂

SMILES

CCC(C)(C)C1CCC(CC1)C(=O)O

InChI

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

InChIKey

MPFGWBCHXRBJCP-UHFFFAOYSA-N

Compound name

4-(2-methylbutan-2-yl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 6
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	147.7
[M+Na]+	221.15121	151.7
[M-H]-	197.15471	149.0
[M+NH4]+	216.19581	166.3
[M+K]+	237.12515	150.2
[M+H-H2O]+	181.15925	142.8
[M+HCOO]-	243.16019	163.5
[M+CH3COO]-	257.17584	184.4
[M+Na-2H]-	219.13666	149.7
[M]+	198.16144	144.0
[M]-	198.16254	144.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe