CID 54222

78573-73-6

Structural Information

Molecular Formula

C₁₄H₁₇FO₃

SMILES

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

InChI

InChI=1S/C14H17FO3/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

ZXVXHJADXUWSIH-UHFFFAOYSA-N

Compound name

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

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 4
Patents: 252.11617 Da
Monoisotopic Mass: 2.8
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]+	253.12345	154.6
[M+Na]+	275.10539	163.5
[M-H]-	251.10889	161.5
[M+NH4]+	270.14999	167.7
[M+K]+	291.07933	162.5
[M+H-H2O]+	235.11343	147.2
[M+HCOO]-	297.11437	175.4
[M+CH3COO]-	311.13002	196.3
[M+Na-2H]-	273.09084	160.2
[M]+	252.11562	160.6
[M]-	252.11672	160.6

Literature stripe

literature stripe

Patent stripe

patents stripe