CID 10943930

2-[(benzyloxy)methyl]-3,4-dihydro-2h-pyran-4-one

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

C1C(OC=CC1=O)COCC2=CC=CC=C2

InChI

InChI=1S/C13H14O3/c14-12-6-7-16-13(8-12)10-15-9-11-4-2-1-3-5-11/h1-7,13H,8-10H2

InChIKey

IRQQAWBBQRVPSH-UHFFFAOYSA-N

Compound name

2-(phenylmethoxymethyl)-2,3-dihydropyran-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 70
Patents: 218.0943 Da
Monoisotopic Mass: 1.4
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]+	219.101576	146.5
[M+Na]+	241.083518	152.7
[M-H]-	217.087024	153.4
[M+NH4]+	236.128123	163.2
[M+K]+	257.057458	151.6
[M+H-H2O]+	201.091560	139.2
[M+HCOO]-	263.092501	168.3
[M+CH3COO]-	277.108151	186.1
[M+Na-2H]-	239.068966	153.3
[M]+	218.09375142	147.0
[M]-	218.09484858	147.0

Literature stripe

literature stripe

Patent stripe

patents stripe