CID 6501

77-83-8

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

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

InChI

InChI=1S/C12H14O3/c1-3-14-11(13)10-12(2,15-10)9-7-5-4-6-8-9/h4-8,10H,3H2,1-2H3

InChIKey

LQKRYVGRPXFFAV-UHFFFAOYSA-N

Compound name

ethyl 3-methyl-3-phenyloxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

6
Annotation Hits: 4
References: 6787
Patents: 206.0943 Da
Monoisotopic Mass: 1.9
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]+	207.101576	144.2
[M+Na]+	229.083518	154.0
[M-H]-	205.087024	153.0
[M+NH4]+	224.128123	159.3
[M+K]+	245.057458	154.0
[M+H-H2O]+	189.091560	138.3
[M+HCOO]-	251.092501	166.8
[M+CH3COO]-	265.108151	188.0
[M+Na-2H]-	227.068966	151.5
[M]+	206.09375142	150.7
[M]-	206.09484858	150.7

Literature stripe

literature stripe

Patent stripe

patents stripe