CID 106215

Isopropyl p-tert-butylbenzoate

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

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

InChI

InChI=1S/C14H20O2/c1-10(2)16-13(15)11-6-8-12(9-7-11)14(3,4)5/h6-10H,1-5H3

InChIKey

RTUBKODHZNPRDT-UHFFFAOYSA-N

Compound name

propan-2-yl 4-tert-butylbenzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 24
Patents: 220.14633 Da
Monoisotopic Mass: 4.9
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]+	221.15361	150.9
[M+Na]+	243.13555	157.6
[M-H]-	219.13905	154.7
[M+NH4]+	238.18015	169.8
[M+K]+	259.10949	156.4
[M+H-H2O]+	203.14359	145.5
[M+HCOO]-	265.14453	171.1
[M+CH3COO]-	279.16018	191.4
[M+Na-2H]-	241.12100	154.2
[M]+	220.14578	153.5
[M]-	220.14688	153.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe