CID 97433

Methyl 4-tert-butylbenzoate

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

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

InChIKey

UPIJOAFHOIWPLT-UHFFFAOYSA-N

Compound name

methyl 4-tert-butylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 678
Patents: 192.11504 Da
Monoisotopic Mass: 4.0
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	143.2
[M+Na]+	215.10426	155.6
[M+NH4]+	210.14886	151.3
[M+K]+	231.07820	150.0
[M-H]-	191.10776	144.6
[M+Na-2H]-	213.08971	149.7
[M]+	192.11449	145.4
[M]-	192.11559	145.4

Literature stripe

literature stripe

Patent stripe

patents stripe