CID 5744259

94109-49-6

Structural Information

Molecular Formula

C₁₃H₁₆O₃

SMILES

CCC1=CC=C(C=C1)C2C(O2)C(=O)OCC

InChI

InChI=1S/C13H16O3/c1-3-9-5-7-10(8-6-9)11-12(16-11)13(14)15-4-2/h5-8,11-12H,3-4H2,1-2H3

InChIKey

PJNXXWPQNHTLAO-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.10994 Da
Monoisotopic Mass: 2.5
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]+	221.117216	147.8
[M+Na]+	243.099158	157.4
[M-H]-	219.102664	156.4
[M+NH4]+	238.143763	160.7
[M+K]+	259.073098	156.0
[M+H-H2O]+	203.107200	140.8
[M+HCOO]-	265.108141	170.4
[M+CH3COO]-	279.123791	192.5
[M+Na-2H]-	241.084606	152.8
[M]+	220.10939142	154.6
[M]-	220.11048858	154.6

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe