CID 12582097

34328-51-3

Structural Information

Molecular Formula

C₁₀H₆O₃

SMILES

C1=CC=C2C(=C1)C=C(OC2=O)C=O

InChI

InChI=1S/C10H6O3/c11-6-8-5-7-3-1-2-4-9(7)10(12)13-8/h1-6H

InChIKey

ALHVSADYXQWYJH-UHFFFAOYSA-N

Compound name

1-oxoisochromene-3-carbaldehyde

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 19
Patents: 174.0317 Da
Monoisotopic Mass: 1.6
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]+	175.03898	128.7
[M+Na]+	197.02092	139.7
[M-H]-	173.02442	135.0
[M+NH4]+	192.06552	149.2
[M+K]+	212.99486	138.3
[M+H-H2O]+	157.02896	123.1
[M+HCOO]-	219.02990	153.2
[M+CH3COO]-	233.04555	178.6
[M+Na-2H]-	195.00637	139.4
[M]+	174.03115	132.2
[M]-	174.03225	132.2

Literature stripe

literature stripe

Patent stripe

patents stripe