CID 3020890

3,7-dimethyl-1-(2-phenylethoxy)octane-1,7-diol

Structural Information

Molecular Formula
C18H30O3
SMILES
CC(CCCC(C)(C)O)CC(O)OCCC1=CC=CC=C1
InChI
InChI=1S/C18H30O3/c1-15(8-7-12-18(2,3)20)14-17(19)21-13-11-16-9-5-4-6-10-16/h4-6,9-10,15,17,19-20H,7-8,11-14H2,1-3H3
InChIKey
LWPLJHROTQIHMD-UHFFFAOYSA-N
Compound name
3,7-dimethyl-1-(2-phenylethoxy)octane-1,7-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.21948 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.226756 176.3
[M+Na]+ 317.208698 178.7
[M-H]- 293.212204 175.7
[M+NH4]+ 312.253303 190.1
[M+K]+ 333.182638 175.9
[M+H-H2O]+ 277.216740 169.7
[M+HCOO]- 339.217681 191.9
[M+CH3COO]- 353.233331 201.3
[M+Na-2H]- 315.194146 176.9
[M]+ 294.21893142 178.2
[M]- 294.22002858 178.2
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

No patent data available for this compound.