CID 76463

3056-64-2

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

InChI=1S/C12H16O2/c1-9(13)14-11-7-5-10(6-8-11)12(2,3)4/h5-8H,1-4H3

InChIKey

FSALNWWFUMHOAU-UHFFFAOYSA-N

Compound name

(4-tert-butylphenyl) acetate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 2
References: 206
Patents: 192.11504 Da
Monoisotopic Mass: 3.4
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]+	193.12232	142.1
[M+Na]+	215.10426	149.8
[M-H]-	191.10776	146.1
[M+NH4]+	210.14886	162.2
[M+K]+	231.07820	148.7
[M+H-H2O]+	175.11230	136.9
[M+HCOO]-	237.11324	163.9
[M+CH3COO]-	251.12889	184.5
[M+Na-2H]-	213.08971	147.6
[M]+	192.11449	144.5
[M]-	192.11559	144.5

Literature stripe

literature stripe

Patent stripe

patents stripe