CID 100936

Cyclododecyl formate

Structural Information

Molecular Formula

C₁₃H₂₄O₂

SMILES

C1CCCCCC(CCCCC1)OC=O

InChI

InChI=1S/C13H24O2/c14-12-15-13-10-8-6-4-2-1-3-5-7-9-11-13/h12-13H,1-11H2

InChIKey

WGFQFIYJBLNXIF-UHFFFAOYSA-N

Compound name

cyclododecyl formate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 1
References: 66
Patents: 212.17763 Da
Monoisotopic Mass: 5.2
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	149.8
[M+Na]+	235.16685	151.4
[M-H]-	211.17035	149.4
[M+NH4]+	230.21145	165.1
[M+K]+	251.14079	151.1
[M+H-H2O]+	195.17489	146.6
[M+HCOO]-	257.17583	166.6
[M+CH3COO]-	271.19148	179.9
[M+Na-2H]-	233.15230	151.4
[M]+	212.17708	140.7
[M]-	212.17818	140.7

Literature stripe

literature stripe

Patent stripe

patents stripe