CID 5150640

22530-98-9

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

C1C(COC1=O)CC2=CC=CC=C2

InChI

InChI=1S/C11H12O2/c12-11-7-10(8-13-11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2

InChIKey

YKUMFVKVLCXLOE-UHFFFAOYSA-N

Compound name

4-benzyloxolan-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 176.08372 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]+	177.09100	135.8
[M+Na]+	199.07294	143.0
[M-H]-	175.07644	143.1
[M+NH4]+	194.11754	156.3
[M+K]+	215.04688	141.8
[M+H-H2O]+	159.08098	130.0
[M+HCOO]-	221.08192	159.0
[M+CH3COO]-	235.09757	177.9
[M+Na-2H]-	197.05839	141.3
[M]+	176.08317	135.0
[M]-	176.08427	135.0

Literature stripe

literature stripe

Patent stripe

patents stripe