CID 62092

55066-56-3

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

CC1=CC=C(C=C1)OC(=O)CC(C)C

InChI

InChI=1S/C12H16O2/c1-9(2)8-12(13)14-11-6-4-10(3)5-7-11/h4-7,9H,8H2,1-3H3

InChIKey

MVDPTWHTUYDLTL-UHFFFAOYSA-N

Compound name

(4-methylphenyl) 3-methylbutanoate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 0
References: 175
Patents: 192.11504 Da
Monoisotopic Mass: 3.5
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	142.7
[M+Na]+	215.10426	149.7
[M-H]-	191.10776	146.4
[M+NH4]+	210.14886	162.5
[M+K]+	231.07820	148.5
[M+H-H2O]+	175.11230	136.9
[M+HCOO]-	237.11324	165.0
[M+CH3COO]-	251.12889	185.7
[M+Na-2H]-	213.08971	146.2
[M]+	192.11449	145.0
[M]-	192.11559	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe