CID 54684531

6-ethyl-4-hydroxycoumarin

Structural Information

Molecular Formula

C₁₁H₁₀O₃

SMILES

CCC1=CC2=C(C=C1)OC(=O)C=C2O

InChI

InChI=1S/C11H10O3/c1-2-7-3-4-10-8(5-7)9(12)6-11(13)14-10/h3-6,12H,2H2,1H3

InChIKey

JYULRNGSVREOJU-UHFFFAOYSA-N

Compound name

6-ethyl-4-hydroxychromen-2-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 26
Patents: 190.06299 Da
Monoisotopic Mass: 2.1
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]+	191.07027	135.4
[M+Na]+	213.05221	146.1
[M-H]-	189.05571	140.4
[M+NH4]+	208.09681	154.9
[M+K]+	229.02615	144.2
[M+H-H2O]+	173.06025	129.9
[M+HCOO]-	235.06119	157.7
[M+CH3COO]-	249.07684	181.1
[M+Na-2H]-	211.03766	144.3
[M]+	190.06244	138.5
[M]-	190.06354	138.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe