CID 38780

Brn 1434869

Structural Information

Molecular Formula

C₁₆H₁₈O₄

SMILES

CC1CC(C(=O)O1)(CC=C)C2=CC=CC=C2C(=O)OC

InChI

InChI=1S/C16H18O4/c1-4-9-16(10-11(2)20-15(16)18)13-8-6-5-7-12(13)14(17)19-3/h4-8,11H,1,9-10H2,2-3H3

InChIKey

QUHMHLIMGCIDSZ-UHFFFAOYSA-N

Compound name

methyl 2-(5-methyl-2-oxo-3-prop-2-enyloxolan-3-yl)benzoate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 0
Patents: 274.1205 Da
Monoisotopic Mass: 3.1
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]+	275.127776	160.5
[M+Na]+	297.109718	168.4
[M-H]-	273.113224	168.1
[M+NH4]+	292.154323	179.4
[M+K]+	313.083658	166.8
[M+H-H2O]+	257.117760	155.1
[M+HCOO]-	319.118701	181.7
[M+CH3COO]-	333.134351	197.6
[M+Na-2H]-	295.095166	162.4
[M]+	274.11995142	163.4
[M]-	274.12104858	163.4

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe