CID 84404

3,5-di-tert-butyl-4-hydroxybenzyl acetate

Structural Information

Molecular Formula
C17H26O3
SMILES
CC(=O)OCC1=CC(=C(C(=C1)C(C)(C)C)O)C(C)(C)C
InChI
InChI=1S/C17H26O3/c1-11(18)20-10-12-8-13(16(2,3)4)15(19)14(9-12)17(5,6)7/h8-9,19H,10H2,1-7H3
InChIKey
UJQUIYGYEMWYBS-UHFFFAOYSA-N
Compound name
(3,5-ditert-butyl-4-hydroxyphenyl)methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

111
Patents

278.1882 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 279.195476 165.9
[M+Na]+ 301.177418 173.3
[M-H]- 277.180924 168.8
[M+NH4]+ 296.222023 182.6
[M+K]+ 317.151358 171.4
[M+H-H2O]+ 261.185460 161.1
[M+HCOO]- 323.186401 183.2
[M+CH3COO]- 337.202051 201.3
[M+Na-2H]- 299.162866 168.3
[M]+ 278.18765142 170.0
[M]- 278.18874858 170.0
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