CID 5744146

Ethyl 3-(p-isopropylphenyl)oxirane-2-carboxylate

Structural Information

Molecular Formula

C₁₄H₁₈O₃

SMILES

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

InChI

InChI=1S/C14H18O3/c1-4-16-14(15)13-12(17-13)11-7-5-10(6-8-11)9(2)3/h5-9,12-13H,4H2,1-3H3

InChIKey

ITNKSNPSUNGFLE-UHFFFAOYSA-N

Compound name

ethyl 3-(4-propan-2-ylphenyl)oxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 234.1256 Da
Monoisotopic Mass: 2.8
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]+	235.132876	151.4
[M+Na]+	257.114818	160.3
[M-H]-	233.118324	159.9
[M+NH4]+	252.159423	163.7
[M+K]+	273.088758	159.1
[M+H-H2O]+	217.122860	144.4
[M+HCOO]-	279.123801	172.7
[M+CH3COO]-	293.139451	196.2
[M+Na-2H]-	255.100266	154.8
[M]+	234.12505142	158.0
[M]-	234.12614858	158.0

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.