CID 3016913

2,4,6-trioctylphenol

Structural Information

Molecular Formula
C30H54O
SMILES
CCCCCCCCC1=CC(=C(C(=C1)CCCCCCCC)O)CCCCCCCC
InChI
InChI=1S/C30H54O/c1-4-7-10-13-16-19-22-27-25-28(23-20-17-14-11-8-5-2)30(31)29(26-27)24-21-18-15-12-9-6-3/h25-26,31H,4-24H2,1-3H3
InChIKey
TXLUGDNIWJVCEX-UHFFFAOYSA-N
Compound name
2,4,6-trioctylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

15
Patents

430.41748 Da
Monoisotopic Mass

13.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 431.424756 221.1
[M+Na]+ 453.406698 221.8
[M-H]- 429.410204 220.2
[M+NH4]+ 448.451303 231.1
[M+K]+ 469.380638 214.4
[M+H-H2O]+ 413.414740 212.2
[M+HCOO]- 475.415681 237.1
[M+CH3COO]- 489.431331 236.9
[M+Na-2H]- 451.392146 215.4
[M]+ 430.41693142 229.3
[M]- 430.41802858 229.3
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