CID 279510

22589-46-4

Structural Information

Molecular Formula

C₁₁H₁₂O₄

SMILES

COC(=O)C1=CC=CC=C1OCC2CO2

InChI

InChI=1S/C11H12O4/c1-13-11(12)9-4-2-3-5-10(9)15-7-8-6-14-8/h2-5,8H,6-7H2,1H3

InChIKey

CDNNMNLILHWPMH-UHFFFAOYSA-N

Compound name

methyl 2-(oxiran-2-ylmethoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 84
Patents: 208.07356 Da
Monoisotopic Mass: 1.7
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]+	209.080836	143.2
[M+Na]+	231.062778	152.6
[M-H]-	207.066284	151.7
[M+NH4]+	226.107383	156.1
[M+K]+	247.036718	152.2
[M+H-H2O]+	191.070820	136.1
[M+HCOO]-	253.071761	166.6
[M+CH3COO]-	267.087411	187.6
[M+Na-2H]-	229.048226	149.8
[M]+	208.07301142	150.3
[M]-	208.07410858	150.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe