CID 3014832

1,6-cyclododecanediol

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

C1CCCC(CCCCC(CC1)O)O

InChI

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

InChIKey

CZODBJMRPLCCEC-UHFFFAOYSA-N

Compound name

cyclododecane-1,6-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 5
Patents: 200.17763 Da
Monoisotopic Mass: 2.7
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	148.2
[M+Na]+	223.16685	150.1
[M-H]-	199.17035	145.6
[M+NH4]+	218.21145	163.0
[M+K]+	239.14079	148.8
[M+H-H2O]+	183.17489	146.0
[M+HCOO]-	245.17583	162.1
[M+CH3COO]-	259.19148	173.7
[M+Na-2H]-	221.15230	148.6
[M]+	200.17708	136.1
[M]-	200.17818	136.1

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe