CID 70165

Cyclododecanecarboxylic acid

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

C1CCCCCC(CCCCC1)C(=O)O

InChI

InChI=1S/C13H24O2/c14-13(15)12-10-8-6-4-2-1-3-5-7-9-11-12/h12H,1-11H2,(H,14,15)

InChIKey

JWIPDQOXAJMVHL-UHFFFAOYSA-N

Compound name

cyclododecanecarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 383
Patents: 212.17763 Da
Monoisotopic Mass: 5.1
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	151.2
[M+Na]+	235.166848	152.2
[M-H]-	211.170354	149.5
[M+NH4]+	230.211453	165.7
[M+K]+	251.140788	151.3
[M+H-H2O]+	195.174890	148.4
[M+HCOO]-	257.175831	165.4
[M+CH3COO]-	271.191481	178.1
[M+Na-2H]-	233.152296	151.0
[M]+	212.17708142	139.5
[M]-	212.17817858	139.5

Literature stripe

literature stripe

Patent stripe

patents stripe