CID 82020

Tert-butylhydroquinone diacetate

Structural Information

Molecular Formula

C₁₄H₁₈O₄

SMILES

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

InChI

InChI=1S/C14H18O4/c1-9(15)17-11-6-7-13(18-10(2)16)12(8-11)14(3,4)5/h6-8H,1-5H3

InChIKey

SJRALGDWZXRRKL-UHFFFAOYSA-N

Compound name

(4-acetyloxy-3-tert-butylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 49
Patents: 250.12051 Da
Monoisotopic Mass: 3.1
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]+	251.127786	154.7
[M+Na]+	273.109728	162.5
[M-H]-	249.113234	158.9
[M+NH4]+	268.154333	172.6
[M+K]+	289.083668	162.0
[M+H-H2O]+	233.117770	149.2
[M+HCOO]-	295.118711	175.6
[M+CH3COO]-	309.134361	195.2
[M+Na-2H]-	271.095176	157.7
[M]+	250.11996142	159.8
[M]-	250.12105858	159.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe