CID 11790033

2-[3-(benzyloxy)propyl]oxirane

Structural Information

Molecular Formula

C₁₂H₁₆O₂

SMILES

C1C(O1)CCCOCC2=CC=CC=C2

InChI

InChI=1S/C12H16O2/c1-2-5-11(6-3-1)9-13-8-4-7-12-10-14-12/h1-3,5-6,12H,4,7-10H2

InChIKey

RXTUBUKGYMZYPJ-UHFFFAOYSA-N

Compound name

2-(3-phenylmethoxypropyl)oxirane

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 1
References: 9
Patents: 192.11504 Da
Monoisotopic Mass: 2.0
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]+	193.12232	141.4
[M+Na]+	215.10426	149.6
[M-H]-	191.10776	149.2
[M+NH4]+	210.14886	154.9
[M+K]+	231.07820	148.5
[M+H-H2O]+	175.11230	134.1
[M+HCOO]-	237.11324	165.0
[M+CH3COO]-	251.12889	186.1
[M+Na-2H]-	213.08971	149.5
[M]+	192.11449	146.9
[M]-	192.11559	146.9

Literature stripe

literature stripe

Patent stripe

patents stripe