CID 11816602

88709-17-5

Structural Information

Molecular Formula

C₁₂H₁₆O₃

SMILES

CCOC1=C(C=CC(=C1)C)C(=O)OCC

InChI

InChI=1S/C12H16O3/c1-4-14-11-8-9(3)6-7-10(11)12(13)15-5-2/h6-8H,4-5H2,1-3H3

InChIKey

PQLJVFJXXWBUPR-UHFFFAOYSA-N

Compound name

ethyl 2-ethoxy-4-methylbenzoate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 82
Patents: 208.10994 Da
Monoisotopic Mass: 2.8
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]+	209.117216	145.0
[M+Na]+	231.099158	153.0
[M-H]-	207.102664	149.0
[M+NH4]+	226.143763	164.4
[M+K]+	247.073098	152.0
[M+H-H2O]+	191.107200	139.1
[M+HCOO]-	253.108141	168.5
[M+CH3COO]-	267.123791	188.0
[M+Na-2H]-	229.084606	149.1
[M]+	208.10939142	149.8
[M]-	208.11048858	149.8

Literature stripe

literature stripe

Patent stripe

patents stripe