CID 54224

78574-10-4

Structural Information

Molecular Formula

C₁₈H₂₅ClO₃

SMILES

CCOC(=O)C1(CO1)CCCCCCCC2=CC=C(C=C2)Cl

InChI

InChI=1S/C18H25ClO3/c1-2-21-17(20)18(14-22-18)13-7-5-3-4-6-8-15-9-11-16(19)12-10-15/h9-12H,2-8,13-14H2,1H3

InChIKey

FAPSLWHWJOPJDV-UHFFFAOYSA-N

Compound name

ethyl 2-[7-(4-chlorophenyl)heptyl]oxirane-2-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 324.14923 Da
Monoisotopic Mass: 5.5
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]+	325.15651	173.9
[M+Na]+	347.13845	181.6
[M-H]-	323.14195	181.1
[M+NH4]+	342.18305	185.0
[M+K]+	363.11239	178.5
[M+H-H2O]+	307.14649	167.5
[M+HCOO]-	369.14743	190.1
[M+CH3COO]-	383.16308	208.6
[M+Na-2H]-	345.12390	177.6
[M]+	324.14868	184.2
[M]-	324.14978	184.2

Literature stripe

literature stripe

Patent stripe

patents stripe