CID 2758849

6-ethyl-3-formylchromone

Structural Information

Molecular Formula

C₁₂H₁₀O₃

SMILES

CCC1=CC2=C(C=C1)OC=C(C2=O)C=O

InChI

InChI=1S/C12H10O3/c1-2-8-3-4-11-10(5-8)12(14)9(6-13)7-15-11/h3-7H,2H2,1H3

InChIKey

XCKTXKYXKJJGBA-UHFFFAOYSA-N

Compound name

6-ethyl-4-oxochromene-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 37
Patents: 202.06299 Da
Monoisotopic Mass: 2.0
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]+	203.07027	138.0
[M+Na]+	225.05221	149.1
[M-H]-	201.05571	144.3
[M+NH4]+	220.09681	157.6
[M+K]+	241.02615	147.2
[M+H-H2O]+	185.06025	132.2
[M+HCOO]-	247.06119	161.7
[M+CH3COO]-	261.07684	185.8
[M+Na-2H]-	223.03766	146.9
[M]+	202.06244	142.6
[M]-	202.06354	142.6

Literature stripe

literature stripe

Patent stripe

patents stripe