CID 217397

38792-91-5

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCC(C)CC1CCC(CC1)C(=O)O

InChI

InChI=1S/C13H24O2/c1-3-4-10(2)9-11-5-7-12(8-6-11)13(14)15/h10-12H,3-9H2,1-2H3,(H,14,15)

InChIKey

QRURFLWNAVNGOS-UHFFFAOYSA-N

Compound name

4-(2-methylpentyl)cyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
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]+	213.18491	153.4
[M+Na]+	235.16685	156.3
[M-H]-	211.17035	154.2
[M+NH4]+	230.21145	171.3
[M+K]+	251.14079	154.6
[M+H-H2O]+	195.17489	147.7
[M+HCOO]-	257.17583	169.4
[M+CH3COO]-	271.19148	187.9
[M+Na-2H]-	233.15230	152.8
[M]+	212.17708	149.9
[M]-	212.17818	149.9

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe