CID 1268281

4-chloro-3-formyl-6-methylcoumarin

Structural Information

Molecular Formula

C₁₁H₇ClO₃

SMILES

CC1=CC2=C(C=C1)OC(=O)C(=C2Cl)C=O

InChI

InChI=1S/C11H7ClO3/c1-6-2-3-9-7(4-6)10(12)8(5-13)11(14)15-9/h2-5H,1H3

InChIKey

HXSVKJZDKJJYAF-UHFFFAOYSA-N

Compound name

4-chloro-6-methyl-2-oxochromene-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 9
Patents: 222.00838 Da
Monoisotopic Mass: 2.3
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]+	223.01566	139.6
[M+Na]+	244.99760	152.7
[M-H]-	221.00110	146.2
[M+NH4]+	240.04220	159.6
[M+K]+	260.97154	149.3
[M+H-H2O]+	205.00564	134.9
[M+HCOO]-	267.00658	159.0
[M+CH3COO]-	281.02223	187.8
[M+Na-2H]-	242.98305	147.8
[M]+	222.00783	146.3
[M]-	222.00893	146.3

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe