CID 86025

16546-01-3

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CCOC(=O)C1C(O1)C2=CC=C(C=C2)OC

InChI

InChI=1S/C12H14O4/c1-3-15-12(13)11-10(16-11)8-4-6-9(14-2)7-5-8/h4-7,10-11H,3H2,1-2H3

InChIKey

VLSGACWGKWLNCR-UHFFFAOYSA-N

Compound name

ethyl 3-(4-methoxyphenyl)oxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 0
References: 50
Patents: 222.0892 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]+	223.096476	147.1
[M+Na]+	245.078418	157.0
[M-H]-	221.081924	155.8
[M+NH4]+	240.123023	159.8
[M+K]+	261.052358	156.2
[M+H-H2O]+	205.086460	140.1
[M+HCOO]-	267.087401	170.1
[M+CH3COO]-	281.103051	191.6
[M+Na-2H]-	243.063866	152.6
[M]+	222.08865142	154.9
[M]-	222.08974858	154.9

Literature stripe

literature stripe

Patent stripe

patents stripe