CID 109180

Phenoxyphenylcetane

Structural Information

Molecular Formula
C28H42O
SMILES
CCCCCCCCCCCCCCC(C)C1=CC=C(C=C1)OC2=CC=CC=C2
InChI
InChI=1S/C28H42O/c1-3-4-5-6-7-8-9-10-11-12-13-15-18-25(2)26-21-23-28(24-22-26)29-27-19-16-14-17-20-27/h14,16-17,19-25H,3-13,15,18H2,1-2H3
InChIKey
ZKDMPXKVJFLUSA-UHFFFAOYSA-N
Compound name
1-hexadecan-2-yl-4-phenoxybenzene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

394.32358 Da
Monoisotopic Mass

11.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 395.33086 207.7
[M+Na]+ 417.31280 208.6
[M-H]- 393.31630 211.5
[M+NH4]+ 412.35740 218.5
[M+K]+ 433.28674 202.3
[M+H-H2O]+ 377.32084 197.5
[M+HCOO]- 439.32178 226.3
[M+CH3COO]- 453.33743 227.5
[M+Na-2H]- 415.29825 205.9
[M]+ 394.32303 212.6
[M]- 394.32413 212.6
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