CID 19702027

Ethyl 3-[(oxiran-2-yl)methoxy]benzoate

Structural Information

Molecular Formula

C₁₂H₁₄O₄

SMILES

CCOC(=O)C1=CC(=CC=C1)OCC2CO2

InChI

InChI=1S/C12H14O4/c1-2-14-12(13)9-4-3-5-10(6-9)15-7-11-8-16-11/h3-6,11H,2,7-8H2,1H3

InChIKey

GJIYIHFVFHIIPI-UHFFFAOYSA-N

Compound name

ethyl 3-(oxiran-2-ylmethoxy)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 8
Patents: 222.0892 Da
Monoisotopic Mass: 1.8
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]+	223.096476	147.5
[M+Na]+	245.078418	156.6
[M-H]-	221.081924	155.9
[M+NH4]+	240.123023	159.9
[M+K]+	261.052358	155.9
[M+H-H2O]+	205.086460	140.3
[M+HCOO]-	267.087401	170.6
[M+CH3COO]-	281.103051	190.5
[M+Na-2H]-	243.063866	153.7
[M]+	222.08865142	155.0
[M]-	222.08974858	155.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe