CID 22966

3,6-dicarboxycoumarin

Structural Information

Molecular Formula

C₁₁H₆O₆

SMILES

C1=CC2=C(C=C1C(=O)O)C=C(C(=O)O2)C(=O)O

InChI

InChI=1S/C11H6O6/c12-9(13)5-1-2-8-6(3-5)4-7(10(14)15)11(16)17-8/h1-4H,(H,12,13)(H,14,15)

InChIKey

PDLOKWLOCWHAKN-UHFFFAOYSA-N

Compound name

2-oxochromene-3,6-dicarboxylic acid

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 2
Patents: 234.01643 Da
Monoisotopic Mass: 1.7
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]+	235.02371	142.0
[M+Na]+	257.00565	151.7
[M-H]-	233.00915	145.6
[M+NH4]+	252.05025	158.2
[M+K]+	272.97959	150.7
[M+H-H2O]+	217.01369	136.3
[M+HCOO]-	279.01463	161.6
[M+CH3COO]-	293.03028	185.8
[M+Na-2H]-	254.99110	148.2
[M]+	234.01588	145.0
[M]-	234.01698	145.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe