CID 54214

78573-33-8

Structural Information

Molecular Formula

C₁₄H₁₇ClO₃

SMILES

CCOC(=O)C1(CO1)CCCC2=CC=C(C=C2)Cl

InChI

InChI=1S/C14H17ClO3/c1-2-17-13(16)14(10-18-14)9-3-4-11-5-7-12(15)8-6-11/h5-8H,2-4,9-10H2,1H3

InChIKey

JRJKRKPUMKSDEX-UHFFFAOYSA-N

Compound name

ethyl 2-[3-(4-chlorophenyl)propyl]oxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 5
Patents: 268.0866 Da
Monoisotopic Mass: 3.3
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]+	269.09388	156.8
[M+Na]+	291.07582	166.2
[M-H]-	267.07932	164.8
[M+NH4]+	286.12042	170.2
[M+K]+	307.04976	164.0
[M+H-H2O]+	251.08386	151.2
[M+HCOO]-	313.08480	174.3
[M+CH3COO]-	327.10045	197.3
[M+Na-2H]-	289.06127	162.6
[M]+	268.08605	165.8
[M]-	268.08715	165.8

Literature stripe

literature stripe

Patent stripe

patents stripe