CID 170620

42228-16-0

Structural Information

Molecular Formula

C₁₁H₁₄O₄

SMILES

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

InChI

InChI=1S/C11H14O4/c1-13-10(12)8-4-6-9(7-5-8)11(14-2)15-3/h4-7,11H,1-3H3

InChIKey

YUTFBICAYRWLGQ-UHFFFAOYSA-N

Compound name

methyl 4-(dimethoxymethyl)benzoate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 0
References: 86
Patents: 210.0892 Da
Monoisotopic Mass: 2.0
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]+	211.096476	144.2
[M+Na]+	233.078418	151.4
[M-H]-	209.081924	148.0
[M+NH4]+	228.123023	163.1
[M+K]+	249.052358	151.6
[M+H-H2O]+	193.086460	138.1
[M+HCOO]-	255.087401	167.3
[M+CH3COO]-	269.103051	186.8
[M+Na-2H]-	231.063866	148.3
[M]+	210.08865142	149.0
[M]-	210.08974858	149.0

Literature stripe

literature stripe

Patent stripe

patents stripe