CID 3015759

2,6-di-tert-butyl-4-octylphenol

Structural Information

Molecular Formula
C22H38O
SMILES
CCCCCCCCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C22H38O/c1-8-9-10-11-12-13-14-17-15-18(21(2,3)4)20(23)19(16-17)22(5,6)7/h15-16,23H,8-14H2,1-7H3
InChIKey
NICMVXRQHWVBAP-UHFFFAOYSA-N
Compound name
2,6-ditert-butyl-4-octylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

577
Patents

318.29227 Da
Monoisotopic Mass

9.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.299546 184.7
[M+Na]+ 341.281488 190.0
[M-H]- 317.284994 186.4
[M+NH4]+ 336.326093 199.9
[M+K]+ 357.255428 185.8
[M+H-H2O]+ 301.289530 179.0
[M+HCOO]- 363.290471 200.5
[M+CH3COO]- 377.306121 213.0
[M+Na-2H]- 339.266936 185.2
[M]+ 318.29172142 189.1
[M]- 318.29281858 189.1
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