CID 96528

Ethyl o-tolylacetate

Structural Information

Molecular Formula

C₁₁H₁₄O₂

SMILES

CCOC(=O)CC1=CC=CC=C1C

InChI

InChI=1S/C11H14O2/c1-3-13-11(12)8-10-7-5-4-6-9(10)2/h4-7H,3,8H2,1-2H3

InChIKey

HTDQOYWJDUMNHX-UHFFFAOYSA-N

Compound name

ethyl 2-(2-methylphenyl)acetate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 102
Patents: 178.09938 Da
Monoisotopic Mass: 2.6
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	151.5
[M+NH4]+	196.13320	147.1
[M+K]+	217.06254	144.9
[M-H]-	177.09210	140.7
[M+Na-2H]-	199.07405	145.4
[M]+	178.09883	141.0
[M]-	178.09993	141.0

Literature stripe

literature stripe

Patent stripe

patents stripe