CID 380147

2-methylchroman-4-one

Structural Information

Molecular Formula

C₁₀H₁₀O₂

SMILES

CC1CC(=O)C2=CC=CC=C2O1

InChI

InChI=1S/C10H10O2/c1-7-6-9(11)8-4-2-3-5-10(8)12-7/h2-5,7H,6H2,1H3

InChIKey

NCDSEQNSIBPEKG-UHFFFAOYSA-N

Compound name

2-methyl-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 115
Patents: 162.06808 Da
Monoisotopic Mass: 1.8
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]+	163.075356	129.5
[M+Na]+	185.057298	138.2
[M-H]-	161.060804	135.0
[M+NH4]+	180.101903	150.4
[M+K]+	201.031238	137.2
[M+H-H2O]+	145.065340	124.1
[M+HCOO]-	207.066281	150.6
[M+CH3COO]-	221.081931	177.9
[M+Na-2H]-	183.042746	138.2
[M]+	162.06753142	129.3
[M]-	162.06862858	129.3

Literature stripe

literature stripe

Patent stripe

patents stripe