CID 167482839

2-(methoxymethyl)-2-methyl-3,4-dihydro-2h-1-benzopyran-4-one

Structural Information

Molecular Formula

C₁₂H₁₄O₃

SMILES

CC1(CC(=O)C2=CC=CC=C2O1)COC

InChI

InChI=1S/C12H14O3/c1-12(8-14-2)7-10(13)9-5-3-4-6-11(9)15-12/h3-6H,7-8H2,1-2H3

InChIKey

INNLXONCIVPBQJ-UHFFFAOYSA-N

Compound name

2-(methoxymethyl)-2-methyl-3H-chromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 1
Patents: 206.0943 Da
Monoisotopic Mass: 1.5
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]+	207.101576	141.9
[M+Na]+	229.083518	150.6
[M-H]-	205.087024	147.4
[M+NH4]+	224.128123	163.0
[M+K]+	245.057458	149.9
[M+H-H2O]+	189.091560	136.4
[M+HCOO]-	251.092501	162.5
[M+CH3COO]-	265.108151	185.6
[M+Na-2H]-	227.068966	150.6
[M]+	206.09375142	144.3
[M]-	206.09484858	144.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe