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
2
Annotation Hits

0
References

20
Patents

200.17763 Da
Monoisotopic Mass

2.2
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

literature stripe

Patent stripe

patents stripe