CID 123302

2-furoic acid, tetrahydro-5-oxo-2-phenyl-, methyl ester

Structural Information

Molecular Formula

C₁₂H₁₂O₄

SMILES

COC(=O)C1CC(=O)OC1C2=CC=CC=C2

InChI

InChI=1S/C12H12O4/c1-15-12(14)9-7-10(13)16-11(9)8-5-3-2-4-6-8/h2-6,9,11H,7H2,1H3

InChIKey

UTMMTSFNCUGDPF-UHFFFAOYSA-N

Compound name

methyl 5-oxo-2-phenyloxolane-3-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 220.07356 Da
Monoisotopic Mass: 1.2
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]+	221.080836	145.4
[M+Na]+	243.062778	152.9
[M-H]-	219.066284	153.0
[M+NH4]+	238.107383	164.2
[M+K]+	259.036718	152.5
[M+H-H2O]+	203.070820	139.5
[M+HCOO]-	265.071761	167.8
[M+CH3COO]-	279.087411	185.6
[M+Na-2H]-	241.048226	148.6
[M]+	220.07301142	146.8
[M]-	220.07410858	146.8

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe