CID 11816602

Ethyl 2-ethoxy-4-methylbenzoate

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

1
Annotation Hits: 0
References: 71
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]+	209.11722	145.8
[M+Na]+	231.09916	158.3
[M+NH4]+	226.14376	153.5
[M+K]+	247.07310	152.2
[M-H]-	207.10266	147.3
[M+Na-2H]-	229.08461	151.6
[M]+	208.10939	147.9
[M]-	208.11049	147.9

Literature stripe

literature stripe

Patent stripe

patents stripe