CID 69746

4-acetoxy-2-tert-butylphenol

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CC(=O)OC1=CC(=C(C=C1)O)C(C)(C)C

InChI

InChI=1S/C12H16O3/c1-8(13)15-9-5-6-11(14)10(7-9)12(2,3)4/h5-7,14H,1-4H3

InChIKey

DSIBRHDTGCDPAC-UHFFFAOYSA-N

Compound name

(3-tert-butyl-4-hydroxyphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 208.10994 Da
Monoisotopic Mass: 2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	209.11722	146.3
[M+Na]+	231.09916	158.0
[M+NH4]+	226.14376	153.5
[M+K]+	247.07310	153.4
[M-H]-	207.10266	146.7
[M+Na-2H]-	229.08461	151.4
[M]+	208.10939	148.0
[M]-	208.11049	148.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe