CID 86834

Methyl 3-phenyloxirane-2-carboxylate

Structural Information

Molecular Formula

C₁₀H₁₀O₃

SMILES

COC(=O)C1C(O1)C2=CC=CC=C2

InChI

InChI=1S/C10H10O3/c1-12-10(11)9-8(13-9)7-5-3-2-4-6-7/h2-6,8-9H,1H3

InChIKey

HAFFKTJSQPQAPC-UHFFFAOYSA-N

Compound name

methyl 3-phenyloxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

4
Annotation Hits: 1
References: 361
Patents: 178.06299 Da
Monoisotopic Mass: 1.3
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]+	179.070266	135.1
[M+Na]+	201.052208	145.1
[M-H]-	177.055714	143.9
[M+NH4]+	196.096813	149.3
[M+K]+	217.026148	144.5
[M+H-H2O]+	161.060250	128.5
[M+HCOO]-	223.061191	158.7
[M+CH3COO]-	237.076841	182.7
[M+Na-2H]-	199.037656	142.4
[M]+	178.06244142	140.5
[M]-	178.06353858	140.5

Literature stripe

literature stripe

Patent stripe

patents stripe