CID 737580

50329-91-4

Structural Information

Molecular Formula

C₁₀H₅ClO₃

SMILES

C1=CC=C2C(=C1)C(=C(C(=O)O2)C=O)Cl

InChI

InChI=1S/C10H5ClO3/c11-9-6-3-1-2-4-8(6)14-10(13)7(9)5-12/h1-5H

InChIKey

CLLLQUGVEQADNN-UHFFFAOYSA-N

Compound name

4-chloro-2-oxochromene-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 4
References: 76
Patents: 207.99272 Da
Monoisotopic Mass: 1.9
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]+	209.00000	135.1
[M+Na]+	230.98194	147.8
[M-H]-	206.98544	141.5
[M+NH4]+	226.02654	155.4
[M+K]+	246.95588	144.6
[M+H-H2O]+	190.98998	130.5
[M+HCOO]-	252.99092	154.9
[M+CH3COO]-	267.00657	183.6
[M+Na-2H]-	228.96739	144.6
[M]+	207.99217	141.1
[M]-	207.99327	141.1

Literature stripe

literature stripe

Patent stripe

patents stripe