CID 3015489

Cyclododecanediol

Structural Information

Molecular Formula

C₁₂H₂₄O₂

SMILES

C1CCCCCC(CCCCC1)(O)O

InChI

InChI=1S/C12H24O2/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-12/h13-14H,1-11H2

InChIKey

MGBBJDOYTDFYHH-UHFFFAOYSA-N

Compound name

cyclododecane-1,1-diol

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 556
Patents: 200.17763 Da
Monoisotopic Mass: 3.8
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]+	201.184906	149.9
[M+Na]+	223.166848	151.9
[M-H]-	199.170354	147.3
[M+NH4]+	218.211453	166.4
[M+K]+	239.140788	150.7
[M+H-H2O]+	183.174890	148.1
[M+HCOO]-	245.175831	163.8
[M+CH3COO]-	259.191481	172.1
[M+Na-2H]-	221.152296	152.0
[M]+	200.17708142	137.7
[M]-	200.17817858	137.7

Literature stripe

literature stripe

Patent stripe

patents stripe