CID 54223

78573-87-2

Structural Information

Molecular Formula

C₁₄H₁₆Cl₂O₃

SMILES

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

InChI

InChI=1S/C14H16Cl2O3/c1-2-18-13(17)14(9-19-14)7-3-4-10-5-6-11(15)12(16)8-10/h5-6,8H,2-4,7,9H2,1H3

InChIKey

OISOUGSAXDHZEA-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 302.04764 Da
Monoisotopic Mass: 3.9
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]+	303.05492	159.3
[M+Na]+	325.03686	169.5
[M-H]-	301.04036	166.7
[M+NH4]+	320.08146	172.0
[M+K]+	341.01080	166.0
[M+H-H2O]+	285.04490	154.6
[M+HCOO]-	347.04584	171.8
[M+CH3COO]-	361.06149	202.6
[M+Na-2H]-	323.02231	163.9
[M]+	302.04709	169.5
[M]-	302.04819	169.5

Literature stripe

literature stripe

Patent stripe

patents stripe