CID 98831

38792-92-6

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

CCCCCCC1CCC(CC1)C(=O)O

InChI

InChI=1S/C13H24O2/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h11-12H,2-10H2,1H3,(H,14,15)

InChIKey

POEBGIQSFIJHAX-UHFFFAOYSA-N

Compound name

4-hexylcyclohexane-1-carboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 351
Patents: 212.17763 Da
Monoisotopic Mass: 4.8
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	153.4
[M+Na]+	235.166848	156.4
[M-H]-	211.170354	154.1
[M+NH4]+	230.211453	171.3
[M+K]+	251.140788	154.2
[M+H-H2O]+	195.174890	147.5
[M+HCOO]-	257.175831	170.3
[M+CH3COO]-	271.191481	187.0
[M+Na-2H]-	233.152296	154.0
[M]+	212.17708142	150.4
[M]-	212.17817858	150.4

Literature stripe

literature stripe

Patent stripe

patents stripe