CID 3016276

1,4-cyclododecanediol

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

C1CCCCC(CCC(CCC1)O)O

InChI

InChI=1S/C12H24O2/c13-11-7-5-3-1-2-4-6-8-12(14)10-9-11/h11-14H,1-10H2

InChIKey

DOQRCURARDRZJT-UHFFFAOYSA-N

Compound name

cyclododecane-1,4-diol

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 14
Patents: 200.17763 Da
Monoisotopic Mass: 2.2
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]+	201.18491	147.0
[M+Na]+	223.16685	155.3
[M+NH4]+	218.21145	154.2
[M+K]+	239.14079	149.5
[M-H]-	199.17035	148.5
[M+Na-2H]-	221.15230	150.7
[M]+	200.17708	148.0
[M]-	200.17818	148.0

Literature stripe

literature stripe

Patent stripe

patents stripe