CID 10488751

381209-09-2

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCC(CC)CC1(CCCCC1)C(=O)O

InChI

InChI=1S/C13H24O2/c1-3-11(4-2)10-13(12(14)15)8-6-5-7-9-13/h11H,3-10H2,1-2H3,(H,14,15)

InChIKey

XRKJBJLXKLOLKS-UHFFFAOYSA-N

Compound name

1-(2-ethylbutyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 189
Patents: 212.17763 Da
Monoisotopic Mass: 4.5
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]+	213.184906	153.8
[M+Na]+	235.166848	156.7
[M-H]-	211.170354	154.6
[M+NH4]+	230.211453	173.4
[M+K]+	251.140788	155.2
[M+H-H2O]+	195.174890	148.8
[M+HCOO]-	257.175831	169.8
[M+CH3COO]-	271.191481	186.3
[M+Na-2H]-	233.152296	155.0
[M]+	212.17708142	150.2
[M]-	212.17817858	150.2

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe