CID 7685

P-tolyl isobutyrate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

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

InChI

InChI=1S/C11H14O2/c1-8(2)11(12)13-10-6-4-9(3)5-7-10/h4-8H,1-3H3

InChIKey

UPPSFGGDKACIKP-UHFFFAOYSA-N

Compound name

(4-methylphenyl) 2-methylpropanoate

Related CIDs

2D Structure

compound 2d structure

5
Annotation Hits: 0
References: 1004
Patents: 178.09938 Da
Monoisotopic Mass: 3.2
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]+	179.10666	138.7
[M+Na]+	201.08860	151.1
[M+NH4]+	196.13320	147.0
[M+K]+	217.06254	145.4
[M-H]-	177.09210	140.5
[M+Na-2H]-	199.07405	145.1
[M]+	178.09883	140.9
[M]-	178.09993	140.9

Literature stripe

literature stripe

Patent stripe

patents stripe