CID 5051294

Methyl 3-methyl-2-phenylbutanoate

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

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

InChI

InChI=1S/C12H16O2/c1-9(2)11(12(13)14-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3

InChIKey

RHOGKBHFZYAOSG-UHFFFAOYSA-N

Compound name

methyl 3-methyl-2-phenylbutanoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 39
Patents: 192.11504 Da
Monoisotopic Mass: 3.1
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	143.7
[M+Na]+	215.10426	149.4
[M-H]-	191.10776	147.1
[M+NH4]+	210.14886	163.1
[M+K]+	231.07820	148.7
[M+H-H2O]+	175.11230	137.7
[M+HCOO]-	237.11324	165.0
[M+CH3COO]-	251.12889	185.5
[M+Na-2H]-	213.08971	146.6
[M]+	192.11449	144.9
[M]-	192.11559	144.9

Literature stripe

literature stripe

Patent stripe

patents stripe