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

8
Patents

200.17763 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 201.184906 148.2
[M+Na]+ 223.166848 150.1
[M-H]- 199.170354 145.6
[M+NH4]+ 218.211453 163.0
[M+K]+ 239.140788 148.8
[M+H-H2O]+ 183.174890 146.0
[M+HCOO]- 245.175831 162.1
[M+CH3COO]- 259.191481 173.7
[M+Na-2H]- 221.152296 148.6
[M]+ 200.17708142 136.1
[M]- 200.17817858 136.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe