CID 60542

Tebufelone

Structural Information

Molecular Formula
C20H28O2
SMILES
CC(C)(C)C1=CC(=CC(=C1O)C(C)(C)C)C(=O)CCCC#C
InChI
InChI=1S/C20H28O2/c1-8-9-10-11-17(21)14-12-15(19(2,3)4)18(22)16(13-14)20(5,6)7/h1,12-13,22H,9-11H2,2-7H3
InChIKey
ZHXUEUKVDMWSKV-UHFFFAOYSA-N
Compound name
1-(3,5-ditert-butyl-4-hydroxyphenyl)hex-5-yn-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

23
References

4490
Patents

300.20892 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 301.21620 178.1
[M+Na]+ 323.19814 186.7
[M-H]- 299.20164 179.2
[M+NH4]+ 318.24274 191.8
[M+K]+ 339.17208 182.0
[M+H-H2O]+ 283.20618 167.1
[M+HCOO]- 345.20712 189.1
[M+CH3COO]- 359.22277 212.6
[M+Na-2H]- 321.18359 177.6
[M]+ 300.20837 175.3
[M]- 300.20947 175.3
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