CID 21149823

Ns00065478

Structural Information

Molecular Formula
C21H30O3
SMILES
CCCCC1(C=CC=CC1OCC(O)OCCC2=CC=CC=C2)C
InChI
InChI=1S/C21H30O3/c1-3-4-14-21(2)15-9-8-12-19(21)24-17-20(22)23-16-13-18-10-6-5-7-11-18/h5-12,15,19-20,22H,3-4,13-14,16-17H2,1-2H3
InChIKey
NCWUPLBOJNBYDZ-UHFFFAOYSA-N
Compound name
2-(6-butyl-6-methylcyclohexa-2,4-dien-1-yl)oxy-1-(2-phenylethoxy)ethanol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

330.21948 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 331.226756 183.9
[M+Na]+ 353.208698 187.3
[M-H]- 329.212204 187.8
[M+NH4]+ 348.253303 198.6
[M+K]+ 369.182638 183.6
[M+H-H2O]+ 313.216740 175.7
[M+HCOO]- 375.217681 202.5
[M+CH3COO]- 389.233331 208.2
[M+Na-2H]- 351.194146 185.8
[M]+ 330.21893142 186.4
[M]- 330.22002858 186.4
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.