CID 105421

P-(tert-butyl)benzyl acetate

Structural Information

Molecular Formula

C₁₃H₁₈O₂

SMILES

CC(=O)OCC1=CC=C(C=C1)C(C)(C)C

InChI

InChI=1S/C13H18O2/c1-10(14)15-9-11-5-7-12(8-6-11)13(2,3)4/h5-8H,9H2,1-4H3

InChIKey

QSCOAHKJRIJKQZ-UHFFFAOYSA-N

Compound name

(4-tert-butylphenyl)methyl acetate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 89
Patents: 206.13068 Da
Monoisotopic Mass: 3.7
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]+	207.13796	147.7
[M+Na]+	229.11990	159.8
[M+NH4]+	224.16450	155.7
[M+K]+	245.09384	154.0
[M-H]-	205.12340	149.0
[M+Na-2H]-	227.10535	153.9
[M]+	206.13013	149.9
[M]-	206.13123	149.9

Literature stripe

literature stripe

Patent stripe

patents stripe