CID 5348588

5-hydroxy-7-methyl-4-propyl-2h-chromen-2-one

Structural Information

Molecular Formula

C₁₃H₁₄O₃

SMILES

CCCC1=CC(=O)OC2=CC(=CC(=C12)O)C

InChI

InChI=1S/C13H14O3/c1-3-4-9-7-12(15)16-11-6-8(2)5-10(14)13(9)11/h5-7,14H,3-4H2,1-2H3

InChIKey

WMSVQPRIONJUIS-UHFFFAOYSA-N

Compound name

5-hydroxy-7-methyl-4-propylchromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 5
References: 1
Patents: 218.0943 Da
Monoisotopic Mass: 2.8
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]+	219.10158	144.7
[M+Na]+	241.08352	155.5
[M-H]-	217.08702	149.8
[M+NH4]+	236.12812	163.4
[M+K]+	257.05746	153.1
[M+H-H2O]+	201.09156	139.1
[M+HCOO]-	263.09250	166.3
[M+CH3COO]-	277.10815	188.4
[M+Na-2H]-	239.06897	151.8
[M]+	218.09375	148.9
[M]-	218.09485	148.9

Literature stripe

literature stripe

Patent stripe

patents stripe