CID 21390966

6-ethylchroman-4-one

Structural Information

Molecular Formula

C₁₁H₁₂O₂

SMILES

CCC1=CC2=C(C=C1)OCCC2=O

InChI

InChI=1S/C11H12O2/c1-2-8-3-4-11-9(7-8)10(12)5-6-13-11/h3-4,7H,2,5-6H2,1H3

InChIKey

RIOPQFHGBYBLIQ-UHFFFAOYSA-N

Compound name

6-ethyl-2,3-dihydrochromen-4-one

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 22
Patents: 176.08372 Da
Monoisotopic Mass: 2.2
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]+	177.09100	134.4
[M+Na]+	199.07294	142.6
[M-H]-	175.07644	139.6
[M+NH4]+	194.11754	154.6
[M+K]+	215.04688	141.3
[M+H-H2O]+	159.08098	128.7
[M+HCOO]-	221.08192	155.1
[M+CH3COO]-	235.09757	180.9
[M+Na-2H]-	197.05839	142.4
[M]+	176.08317	134.5
[M]-	176.08427	134.5

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe