CID 123823

82258-36-4

Structural Information

Molecular Formula

C₁₇H₂₃ClO₄

SMILES

CCOC(=O)C1(CO1)CCCCCCOC2=CC=C(C=C2)Cl

InChI

InChI=1S/C17H23ClO4/c1-2-20-16(19)17(13-22-17)11-5-3-4-6-12-21-15-9-7-14(18)8-10-15/h7-10H,2-6,11-13H2,1H3

InChIKey

DZLOHEOHWICNIL-UHFFFAOYSA-N

Compound name

ethyl 2-[6-(4-chlorophenoxy)hexyl]oxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

3
Annotation Hits: 286
References: 4567
Patents: 326.12848 Da
Monoisotopic Mass: 4.3
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]+	327.13576	172.9
[M+Na]+	349.11770	180.9
[M-H]-	325.12120	180.3
[M+NH4]+	344.16230	183.9
[M+K]+	365.09164	178.5
[M+H-H2O]+	309.12574	166.6
[M+HCOO]-	371.12668	189.6
[M+CH3COO]-	385.14233	207.7
[M+Na-2H]-	347.10315	177.2
[M]+	326.12793	184.4
[M]-	326.12903	184.4

Literature stripe

literature stripe

Patent stripe

patents stripe