CID 35773

31339-79-4

Structural Information

Molecular Formula

C₁₇H₁₈O₄

SMILES

CC(=O)C1(CC(OC1=O)COCC#C)CC2=CC=CC=C2

InChI

InChI=1S/C17H18O4/c1-3-9-20-12-15-11-17(13(2)18,16(19)21-15)10-14-7-5-4-6-8-14/h1,4-8,15H,9-12H2,2H3

InChIKey

BYAOJGZDQOCPNK-UHFFFAOYSA-N

Compound name

3-acetyl-3-benzyl-5-(prop-2-ynoxymethyl)oxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 286.1205 Da
Monoisotopic Mass: 1.9
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]+	287.127776	165.3
[M+Na]+	309.109718	175.1
[M-H]-	285.113224	170.1
[M+NH4]+	304.154323	181.2
[M+K]+	325.083658	169.9
[M+H-H2O]+	269.117760	153.1
[M+HCOO]-	331.118701	180.5
[M+CH3COO]-	345.134351	205.4
[M+Na-2H]-	307.095166	166.4
[M]+	286.11995142	162.5
[M]-	286.12104858	162.5

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.