CID 22119033

1211-99-0

Structural Information

Molecular Formula

C₁₄H₂₀O₂

SMILES

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

InChI

InChI=1S/C14H20O2/c1-14(2,3)12-8-5-11(6-9-12)7-10-13(15)16-4/h5-6,8-9H,7,10H2,1-4H3

InChIKey

RXJDVUHKLZDHGD-UHFFFAOYSA-N

Compound name

methyl 3-(4-tert-butylphenyl)propanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 45
Patents: 220.14633 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]+	221.15361	152.2
[M+Na]+	243.13555	164.1
[M+NH4]+	238.18015	160.0
[M+K]+	259.10949	158.1
[M-H]-	219.13905	153.5
[M+Na-2H]-	241.12100	158.1
[M]+	220.14578	154.3
[M]-	220.14688	154.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe